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DOI: 10.14469/hpc/333 Metadata
Created: 2016-03-19 19:39
Last modified: 2024-03-26 18:51
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Portal project
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/364 | cyclopentadienyl lithium |
| 10.14469/hpc/553 | trimethyl silyl enol + Me4N(+).F(-) 5-coordinate intermediate Berry pseudorotation TS IRC |
| 10.14469/hpc/7684 | CC-IPh + PhO radical, Reactant Def2-SVPD, Cs G -911.47989 => gas phase G = -911.457420 |
| 10.14469/hpc/6411 | R-glyceraldehyde 3 diol optrot |
| 10.14469/hpc/8706 | Di-t-Butyl-cyclopropylidene dimerisation, exo, C2h |
| 10.14469/hpc/8150 | Me3P-CC Dimerisation, Def2-TZVPPD/SCRF=DCM, G = -1074.249573 DG = 34.5 |
| 10.14469/hpc/7959 | DCM, CCSD/Def2-TZVPPD, G = |
| 10.14469/hpc/550 | trimethyl silyl enol + Me4N(+).F(-) 5-coordinate intermediate F/O axial |
| 10.14469/hpc/571 | Di-axial , ion pair isomerisation TS |
| 10.14469/hpc/1249 | SOBWAH, XeF5 |
| 10.14469/hpc/6410 | R-glyceraldehyde 4 diol optrot |
| 10.14469/hpc/7960 | MPV 2 + t-butyl, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, TS, G = -1712.698928 DG = 1.39 |
| 10.14469/hpc/8707 | Di-t-Butyl-cyclopropylidene dimerisation, exo, C2h, G = -858.390346, IRC |
| 10.14469/hpc/10407 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, in DCM, Double zwitterionic intermediate G = -1984.439305 |
| 10.14469/hpc/2190 | H4++ wfn tetrahedral aug-cc-pv5z CCSD(T) |
| 10.14469/hpc/2191 | H4++ wfn tetrahedral aug-cc-pv5z CCSD(T) freq |
| 10.14469/hpc/2156 | He20Na40 |
| 10.14469/hpc/2157 | H3+ wfn |
| 10.14469/hpc/6177 | C26F26 6-trans => 10-trans b3lyp kekule |
| 10.14469/hpc/7962 | MPV 1 + t-butyl, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, TS, G = -1712.701142 |
| 10.14469/hpc/8495 | cyclopropylidene dimerisation, exo IRC |
| 10.14469/hpc/6417 | R-glyceraldehyde 4 + H2O G = -420.154199 optrot -309.01 |
| 10.14469/hpc/7961 | MPV 1 + adamantyl, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF TS, G = -1944.728588 |
| 10.14469/hpc/1658 | Imine + peracetic acid,N attack IRC |
| 10.14469/hpc/1663 | HMTD Hexamethylenetriperoxidediamine D3 NBO |
| 10.14469/hpc/1673 | Imine + peracetic acid, pi attack zwitterion + H2O IRC |
| 10.14469/hpc/2203 | H4++ tetrahedral Def2TZVPP CASSCF(2,5) freq |
| 10.14469/hpc/2204 | H4++ tetrahedral Def2QZVPP CASSCF(2,5) freq |
| 10.14469/hpc/2221 | N2 |
| 10.14469/hpc/3008 | OF4 Td |
| 10.14469/hpc/8178 | Me2S-CC dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, (Ci symmetry) reactant |
| 10.14469/hpc/3411 | CH3F (2-)/CASSCF(12,12)/Def2-TZVPPD WFN |
| 10.14469/hpc/3468 | Hexamethyl tungsten Def2-TZVPPD WFX |
| 10.14469/hpc/6420 | R-glyceraldehyde 4 + H2O iso G=-420.151906 |
| 10.14469/hpc/2240 | Cyclobutadiene triplet for Kekule mode |
| 10.14469/hpc/6421 | R-glyceraldehyde 4 + H2O G = -420.154199 |
| 10.14469/hpc/7722 | CF3ICC Def2-SVPD, SCRF=DCM, G = |
| 10.14469/hpc/10408 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, in gas phase, double zwitterionic intermediate, G = -1984.426827 ( -1984.448369) DG = 13.5 |
| 10.14469/hpc/7723 | CF3I Def2-SVPD CPCM=DCM, G = -635.089347 |
| 10.14469/hpc/7694 | Supplementary Figures |
| 10.14469/hpc/8181 | Me2S-CC 1,1-dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, 2nd phase, 1-8 |
| 10.14469/hpc/388 | CpTiCh 2- |
| 10.14469/hpc/8180 | Me2S-CC 1,1-dimerisation wB97XD/Def2-TZVPPD SCRF=DCM, 2nd phase, 3-7 G = -1108.064236 |
| 10.14469/hpc/7967 | MPV 2 + adamantyl, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF TS, G = -1944.723639 DDG = 3.1 |
| 10.14469/hpc/8683 | Methane test |
| 10.14469/hpc/7968 | MPV 1 + adamantyl, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF Reactant, G = -1944.737849 |
| 10.14469/hpc/6426 | R-glyceraldehyde 1 + H2O G = -420.150249 |
| 10.14469/hpc/8161 | Me3P-CC 1,1-dimerisation wB97XD/Def2-TZVPPD SCRF=DCM |
| 10.14469/hpc/6427 | R-glyceraldehyde 5 diol optrot |
| 10.14469/hpc/8690 | YUHJUG charge =0.4 |
| 10.14469/hpc/10410 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, in gas phase, double zwitterionic intermediate stacked ++/--, G = |
| 10.14469/hpc/4664 | OC: TS3, C-C bond formation with di-isopropyl amine present Cl-S,R, =C-Cl isomer 1 -1876.459369 = 17.5 |
| 10.14469/hpc/6428 | R-glyceraldehyde 6 diol optrot |
| 10.14469/hpc/6429 | R-glyceraldehyde 1 + H2O G = -420.150249 |
| 10.14469/hpc/7726 | rz after MM. New conformation of (ala)6 zwitterionic form G = -1559.934931 |
| 10.14469/hpc/8692 | YUGJUG charge = 0.5 |
| 10.14469/hpc/8693 | YUGJUG charge = 0.6 |
| 10.14469/hpc/2291 | The inversion of germane, IRC for carbene complex formation |
| 10.14469/hpc/2360 | 5-S |
| 10.14469/hpc/6431 | R-lactic acid 5 G=-343.729492 optrot 25.08 |
| 10.14469/hpc/6625 | LiF singlet |
| 10.14469/hpc/7975 | C2 triplet ROCCSD/Def2-TZVPPD G =-75.780253 |
| 10.14469/hpc/8687 | YUGJUG charge = 0.1 |
| 10.14469/hpc/7974 | MPV 1 + perfluoro-t-butyl, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, TS, G = -2605.288901 |
| 10.14469/hpc/8166 | Me2S-CC-OPh 1,2 Def2-TZVPPD, TS, G = |
| 10.14469/hpc/8694 | YUHJUG charge = 0.8 |
| 10.14469/hpc/8688 | YUGJUG charge-0.2 |
| 10.14469/hpc/8689 | YUHJUG charge=0.3 |
| 10.14469/hpc/8691 | YUHJUG opt with charge = 0.0, NMR |
| 10.14469/hpc/6183 | EGIHUY Def2-SVPP wB97XD |
| 10.14469/hpc/6185 | C30F30 8-trans => 10-trans wB97D kekule = |
| 10.14469/hpc/6221 | Mitsunobo, 2 using pbe1pbe G=-2248.387103 DG=29.3 |
| 10.14469/hpc/7976 | MPV 1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, reactant perfluoro-t-butyl, G = -2605.305170 |
| 10.14469/hpc/8695 | YUHJUG charge =0.7 |
| 10.14469/hpc/2392 | 3-F |
| 10.14469/hpc/6192 | EGIJEK [28] wB97XD/Deft-SVPP |
| 10.14469/hpc/2467 | tropylium cyclopentadienide covalent |
| 10.14469/hpc/6193 | EGIJEK [28] b3lyp/Def2-SVPP |
| 10.14469/hpc/8697 | YUHJUG charge = 0.9 |
| 10.14469/hpc/2213 | N4 Td |
| 10.14469/hpc/7977 | DCM + CC, triplet, CCSD/Def2-SVPD TS |
| 10.14469/hpc/6633 | benzene 5A1g ROCCSD/Def2-SVP Wiberg |
| 10.14469/hpc/8677 | Methane, testing output.wfn |
| 10.14469/hpc/7732 | PhICC + CCCCCCIPh 1,2 -TS with phenyl groups rotated E = -1362.2934, G = -1362.138842 (1 -ve FC) Cs symmetry DG = 14.1 |
| 10.14469/hpc/8711 | Di-Et3C-cyclopropenylidene ,monomer 2G = -1,329.344766 |
| 10.14469/hpc/7978 | C2, Triplet, UCCSD/Def2-SVPD |
| 10.14469/hpc/8678 | Methane repeat |
| 10.14469/hpc/7735 | PhICC + CCCCCCIPh 1,2 -TS with phenyl groups rotated E = -1362.2934, G = -1362.138842 (1 -ve FC) Cs symmetry => |
| 10.14469/hpc/7979 | Molnupiravir, hydroxylamine tautomer G = -1197.918349 |
| 10.14469/hpc/8712 | Di-Et3C-cyclopropenylidene dimerisation G = -1329.320538 DG = 15.2 |
| 10.14469/hpc/7980 | Molnupiravir, oxime form G = -1197.919711 DG = -0.85 |
| 10.14469/hpc/8680 | Methane test |
| 10.14469/hpc/335 | NH4OH, 2 waters RP |
| 10.14469/hpc/336 | NH4OH, 0 waters RP |
| 10.14469/hpc/338 | nh4OH, 6 waters IRC NH4 product iso |
| 10.14469/hpc/339 | nh4OH, 6 waters IRC NH3 product iso |
| 10.14469/hpc/3729 | NH4(+) Wiberg |
| 10.14469/hpc/7737 | Pentafluorophenyl-I, Def2-SVPD, SCRF=DCM G = -1024.837486 |
| 10.14469/hpc/8713 | Di-t-butyl cyclopropenylidene monomer G = -429.207937 (-858.390346) |
| 10.14469/hpc/340 | oxonium cation 1 x-ray conformation |
| 10.14469/hpc/6222 | TI4 ionic, alt resting state CCSD(T) Def2-SVP E=-1079.1525797 |
| 10.14469/hpc/8682 | LOFPON NBO |
| 10.14469/hpc/8714 | cyclopropenylidene |
| 10.14469/hpc/334 | nh4OH, 4 waters TS cs NH4 product |
| 10.14469/hpc/398 | hydronium hydroxide 6-311++G(d,p) C3 + 9H2O IRC recalc=all |
| 10.14469/hpc/399 | hydronium hydroxide 6-311++G(d,p) C3 + 9H2O IRC recalc=all |
| 10.14469/hpc/8681 | ANUVUD |
| 10.14469/hpc/2632 | THBARB01 |
| 10.14469/hpc/2653 | H3(+), NICS |
| 10.14469/hpc/6641 | COD 3Ag Triplet wB97XD/Def2-SVP B2g vibration cm-1 Eu vibration 1773 cm-1 E3u vibration 1268 cm-1 (six paired, two unpaired electrons) |
| 10.14469/hpc/7740 | pentafluoroPhICC + phenoxy,1,2-TS, Def2-SVPD, SCRF=DCM, G = -1407.151061 DG = 21.8 |
| 10.14469/hpc/7983 | Molnupiravir, nitrone-keto form G = -1197.905721 |
| 10.14469/hpc/8718 | (i-Pr)4C QEMJOH |
| 10.14469/hpc/6642 | COD 3Ag Triplet wB97XD/Def2-TZVPP B2g vibration cm-1 Eu vibration 1746 cm-1 E3u vibration 1265 cm-1 (six paired, two unpaired electrons) |
| 10.14469/hpc/7017 | Michael 1,4 addition, G = -515.564222 TS1, IRC for PT |
| 10.14469/hpc/7984 | Quantum mechanical Prediction of NMR shifts for Cumyl ethyl malonate, wB97XD/aug-cc-pvdz scrf=chloroform NMR |
| 10.14469/hpc/7018 | Michael 1,4 addition, Reactant G = -515.573609 |
| 10.14469/hpc/7019 | Michael 1,4 addition G = -515.580499, TS2 => Enol product G = -515.605357 |
| 10.14469/hpc/8719 | (t-Bu)4C QEMJOH |
| 10.14469/hpc/10808 | Oxetane to lactone conversion, TS, G = -420.353782 |
| 10.14469/hpc/8720 | bis(i-Pr3C)- cyclopropylidene, G = -900.100873 |
| 10.14469/hpc/10838 | Oxetane to lactone conversion, with extra trifluoroacetic acid as proton transfer agent, wB97XD/Def2-TZVPP, G = -947.751198 |
| 10.14469/hpc/11282 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 3H2O solvating oxygen, G = -1286.148771 (2 -ve) => -1286.149957 |
| 10.14469/hpc/7021 | Michael 1,4 addition G = -515.580499, => Zwitterionic intermediate G = -515.594366 |
| 10.14469/hpc/8723 | (t-Bu)4C Def2-TZVPP |
| 10.14469/hpc/11283 | proxyozone cycloreversion, TS, Def2-TZVPP, G = -323.504807, IRC |
| 10.14469/hpc/6229 | Erroneous read. Read -1 instead of 14845608. fd = 4 g_read Kekulene, b3lyp+GD3BJ/Def2-TZVPP, C |
| 10.14469/hpc/8722 | bis(i-Pr3C)- cyclopropylidene, 2G =-1,800.201746 dimerisation G = -1800.161431 DG = 25.3 |
| 10.14469/hpc/10811 | difluoroOxetane to lactone conversion, TS G = -618.673318 |
| 10.14469/hpc/10837 | Oxetane to lactone conversion, with extra HCl .2H2O as proton transfer agent, TS, IRC |
| 10.14469/hpc/6230 | b3lyp+GD3BJ/Def2-TZVPP, C |
| 10.14469/hpc/8724 | Di-Et3C-cyclopropenylidene dimerisation G = -1329.320538 DG = 15.2 IRC |
| 10.14469/hpc/10812 | Oxetane to lactone conversion, IRC |
| 10.14469/hpc/10840 | TetramethylOxetane to lactone conversion scan to couple ketone and alkene via CC, TS Def2-TZVPP, G = -578.083127, IRC |
| 10.14469/hpc/7750 | Galvinoxyl + IPh + CC, wB97XD/Def2-SVPD SCRFG=DCM, G = -1807.542701 2 -ve FC |
| 10.14469/hpc/8725 | (t-Bu)4C optrot |
| 10.14469/hpc/8726 | (t-Bu)4C optrot, Def2-TZVPP |
| 10.14469/hpc/10841 | Oxetane to lactone conversion, with extra HCl .2H2O as proton transfer agent, TS |
| 10.14469/hpc/1657 | Imine + peracetic acid, pi attack |
| 10.14469/hpc/7752 | CC-IPh + Galvinoxyl 1,2-TS, Def2-SVPD G = -1883.404654 => gas phase G = -1883.386275 |
| 10.14469/hpc/7026 | Michael 1,4 addition TS3 (PT) G = -515.547942 |
| 10.14469/hpc/8727 | bis(t-but3)C- cyclopropylidene, 2G = -2,270.853166 |
| 10.14469/hpc/10813 | tetramethylOxetane to lactone conversion, wB97XD/Def2-SVPP, TS, G = -577.376334 |
| 10.14469/hpc/2226 | C4 Td CCSD(T) |
| 10.14469/hpc/2227 | C4 Td CASSCF(8,9) |
| 10.14469/hpc/2329 | Methane, inversion. IRC |
| 10.14469/hpc/7753 | Iodobenzene alone, Def2-SVPD, SCRF=DCM G = -529.126319 |
| 10.14469/hpc/8728 | TMS wB97XD/Def2-SVPP/DCM |
| 10.14469/hpc/2474 | IGELAJ |
| 10.14469/hpc/7754 | 9,10-dihydroanthracene alone, Def2-SCPD, SCRF=DCM. G = -540.015086 |
| 10.14469/hpc/10842 | Oxetane to lactone conversion, with extra HCl .2H2O as proton transfer agent and inversion, IRC |
| 10.14469/hpc/2652 | H3(+), NICS |
| 10.14469/hpc/2676 | Fe hextet |
| 10.14469/hpc/2677 | Fe quartet |
| 10.14469/hpc/2678 | Fe doublet |
| 10.14469/hpc/2698 | TMS Def2-TZVPP b3lyp |
| 10.14469/hpc/2699 | 10.1021/jacs.7b01879 reporting H...H contact Def2-TZVP |
| 10.14469/hpc/2701 | (bis-t-bu)ph3C-Cl dimer |
| 10.14469/hpc/2734 | (bis-t-bu)ph3C-F...H-C(Ph)3 |
| 10.14469/hpc/2735 | (bis-t-bu)ph3C-Cl...H-C(Ph)3 |
| 10.14469/hpc/2736 | (bis-t-bu)ph3C-F...H-C(Ph)3, no symmetry |
| 10.14469/hpc/2739 | (bis-t-bu)ph3C-H...H-C(Ph)3, C3 symmetry Def2-TZVPP |
| 10.14469/hpc/7994 | Deltamethrin, active isomer, S,R,R, G = -6278.771812, DG = 33.6 |
| 10.14469/hpc/8539 | Cyclopropenylidene dimerisation, exo IRC |
| 10.14469/hpc/10814 | difluoroOxetane to lactone conversion, wB97XD/Def2-TZVPP, TS G = |
| 10.14469/hpc/10843 | Oxetane to lactone conversion, with formic acid as proton transfer agent and inversion, IRC |
| 10.14469/hpc/2775 | SF6 |
| 10.14469/hpc/7756 | PhIC8 ring closure reactant, Def2-SVPD, SCRF=DCM, G = -833.198616 |
| 10.14469/hpc/10815 | Difluoro-oxetane to lactone conversion, GS NMR, G |
| 10.14469/hpc/7757 | PhIC6 ring closure reactant, Def2-SVPD, SCRF=DCM, G = -757.140382 |
| 10.14469/hpc/10816 | difluoroOxetane to lactone conversion, TS, IRC |
| 10.14469/hpc/2805 | BH3F(3-) |
| 10.14469/hpc/2806 | BH3F(3-) wfn |
| 10.14469/hpc/6217 | Mitsunobo, 2 using lc-wpbe G=-2249.270898 G=28.4 |
| 10.14469/hpc/2838 | CH2F2(2-) NBO |
| 10.14469/hpc/2839 | CH2F2(2-) wfn |
| 10.14469/hpc/2842 | I8 wfx |
| 10.14469/hpc/2860 | NH4(-) |
| 10.14469/hpc/2861 | NH4(-) |
| 10.14469/hpc/2862 | CH3Cl(2-) NBO |
| 10.14469/hpc/2863 | CH3Cl(2-) wfn |
| 10.14469/hpc/2877 | Pentamethyl (Be) from N dication analogue |
| 10.14469/hpc/2888 | Ti_Et_Cl3_dmpe NMR |
| 10.14469/hpc/2889 | Ti_Et_Cl3_dmpe NMR wfn |
| 10.14469/hpc/2893 | Ti complex with Si |
| 10.14469/hpc/2895 | Ti complex with B |
| 10.14469/hpc/6218 | Mitsunobo, 1 using lc-wpbe G=-2249.316203 |
| 10.14469/hpc/7758 | PhIC10 ring closure reactant, Def2-SVPD, SCRF=DCM, G = -909.256969 |
| 10.14469/hpc/7759 | PhIC10 ring closure 1,1-TS, Def2-SVPD, SCRF=DCM, G = -909.187173, DG = 43.8 |
| 10.14469/hpc/2937 | CH3F(1-) NBO wiberg |
| 10.14469/hpc/2942 | cH3F(1-) wfn freq |
| 10.14469/hpc/7760 | PhIC6 ring closure, 1,1-TS, Def2-SVPD, SCRF=DCM G = -757.040878 DG = 62.4 |
| 10.14469/hpc/356 | NCNH3OH, 8 waters RP |
| 10.14469/hpc/358 | NCNH3OH, 8 waters RP |
| 10.14469/hpc/397 | hydronium hydroxide 6-311++G(d,p) C3 + 9H2O IRC recalc=all |
| 10.14469/hpc/7761 | PhIC8 ring closure 1,1-TS, Def2-SVPD, SCRF=DCM, G = -833.095011, DG = 65.0 |
| 10.14469/hpc/8769 | FEHYOG |
| 10.14469/hpc/6174 | C26F26 10-trans wB97XD kekule = -3296 cm-1 |
| 10.14469/hpc/8193 | GAJXOH, Osmium |
| 10.14469/hpc/8547 | MUZZIS, G = -4086.796442 |
| 10.14469/hpc/8766 | {(t-Bu)C)2C3 dimerisation Def2-SVPP Dispersion bound reactant, E = -2272.31318153 G = -2270.847055 DG = |
| 10.14469/hpc/8545 | MUZZIS G = -4086.797087 |
| 10.14469/hpc/8767 | {(t-Bu)C)2C3 dimerisation Def2-SVPP product E = -2272.1919 G = -2270.707373 |
| 10.14469/hpc/8194 | GAJXOH |
| 10.14469/hpc/7764 | PhIC6 ring closure, 1,1-TS, Def2-SVPD, SCRF=DCM IRC |
| 10.14469/hpc/8768 | {(t-Bu)C)2C3 dimerisation TS Def2-SVPP G = -2270.690099 DG = 101.7 |
| 10.14469/hpc/7765 | 1,3,5-trifluoromethylphenyl-I, G = -1539.272696 |
| 10.14469/hpc/7254 | Step B in ozonolysis mechanism, IRC phase=2,9 |
| 10.14469/hpc/8743 | bis(t-but3)C- cyclopropylidene, G = -1135.426053, 2G = -2,270.852106 |
| 10.14469/hpc/2155 | He20Na40 |
| 10.14469/hpc/2208 | H4++ tetrahedral Def2TZVPP CASSCF(2,5) freq numerical |
| 10.14469/hpc/2290 | The inversion of silane, IRC for carbene complex formation |
| 10.14469/hpc/7767 | 1,3,5-trifluoromethylphenylICC + Phenoxy, 1,2-TS |
| 10.14469/hpc/6517 | F-Cage d2d NBO |
| 10.14469/hpc/7768 | 1,3,5-trifluoromethylphenylICC, G = -1615.165882 |
| 10.14469/hpc/6518 | Ne-Cage d2d NBO |
| 10.14469/hpc/6184 | C30F30 8-trans b3lyp new |
| 10.14469/hpc/2966 | CH3F(2-) nstates=100 |
| 10.14469/hpc/2967 | CH3F(2-) nstates=100 TPSSh |
| 10.14469/hpc/2972 | CH3F neutral |
| 10.14469/hpc/6520 | F-Cage d4h NBO E=-3915.72074290 |
| 10.14469/hpc/8197 | GAJXOH, Molybdenum |
| 10.14469/hpc/6202 | Mitsunobo, 1 using PBE1PBE G=-2248.433927 |
| 10.14469/hpc/8199 | GAJYIC, NBO = quad, 1-20 |
| 10.14469/hpc/5389 | TMS B97XD/aug-cc-pvdz chloroform |
| 10.14469/hpc/5685 | Me3Si-CC-He(+) Cs wB97XD/6-31G(d,p) G=-487.734479 |
| 10.14469/hpc/5686 | C2 wB97XD/Def2-TZVPP G=-75.879761 |
| 10.14469/hpc/5687 | He wB97XD/Def2-TZVPP G=-2.919601 |
| 10.14469/hpc/7772 | PhICC + CCCCCCCCIPh 1,2 -TS Def2-SVPD/CPCM=DCM, G = -1438.194739, DG = 24.1 |
| 10.14469/hpc/8198 | IDOZOQ, NBO = triple 1-105 |
| 10.14469/hpc/5601 | 1,3 shift with two water molecules + HCl trans + acetyl |
| 10.14469/hpc/5688 | Me3Si-CC-He(+) Cs wB97XD/Def2-TZVPP G=-487.832242 |
| 10.14469/hpc/5689 | C2 synthesis, PhICC product vinylidene => bromo,phenyl,acetylene G= -605.510814 |
| 10.14469/hpc/5602 | EHS TS |
| 10.14469/hpc/5603 | C2 synthesis, reactant |
| 10.14469/hpc/5604 | NC synthesis, reactant |
| 10.14469/hpc/5608 | C2 synthesis, dissociated C2 freq G=-1029.938179 85.0 kcal/mol |
| 10.14469/hpc/5609 | C2 synthesis, C2 optimisation to reactant G=-1030.070233 |
| 10.14469/hpc/6153 | DOI test |
| 10.14469/hpc/410 | HF autoionization Cs symmetry ion pair, TS |
| 10.14469/hpc/5404 | test |
| 10.14469/hpc/5699 | OC(He+)2 CCSD(T)/Def2-TZVPP G=-118.007369 (-117.891925) +72.4 |
| 10.14469/hpc/6154 | DOI test |
| 10.14469/hpc/8200 | HAQLET dimer = (monomer = -2019.94257648 = -4,039.88515296) G = -4039.623480 |
| 10.14469/hpc/366 | QIHNEC 7-Ti-5 |
| 10.14469/hpc/368 | cpTiCh |
| 10.14469/hpc/369 | CpCrCh |
| 10.14469/hpc/371 | 11 water 6-311++G(d,p) |
| 10.14469/hpc/372 | 11 water 6-311++G(d,p) |
| 10.14469/hpc/374 | Def2-TZVPPD 11 water |
| 10.14469/hpc/1672 | Imine + peracetic acid, pi attack zwitterion + H2O IRC |
| 10.14469/hpc/2321 | Magnesium oxalate => carbon monoxide + magnesium carbonate Def2-TZVPPD GS |
| 10.14469/hpc/357 | NCNH3OH, 8 waters RP |
| 10.14469/hpc/2440 | Mauveine B, two ethanols trimethyl rotamer nstates=100 MN15 functional |
| 10.14469/hpc/375 | hydronium hydroxide Def2-TZVPPD water C3 + 9H2O alt |
| 10.14469/hpc/376 | hydroxylamine + 9H2O, ion pair |
| 10.14469/hpc/377 | hydroxylamine + 9H2O, |
| 10.14469/hpc/378 | hydronium hydroxide 6-311++G(d,p) C3 + 9H2O IRC |
| 10.14469/hpc/379 | hydronium hydroxide 6-311++G(d,p) C3 + 9H2O IRC |
| 10.14469/hpc/381 | hydrogen peroxide + 9H2O. |
| 10.14469/hpc/383 | hydronium hydroxide 6-311++G(d,p) C3 + 9H2O IRC recalc=all |
| 10.14469/hpc/384 | hydronium hydroxide 6-311++G(d,p) C3 + 9H2O IRC recalc=all |
| 10.14469/hpc/385 | CpFeCh 2+ |
| 10.14469/hpc/386 | CpCrCh 2+ |
| 10.14469/hpc/387 | CpTiCh 2- |
| 10.14469/hpc/463 | HF autoionization Cs symmetry ion pair, TS DCM |
| 10.14469/hpc/466 | HF autoionization Cs symmetry HF DCM |
| 10.14469/hpc/2538 | VITGIP (doubly pi complexed CO2) wfn |
| 10.14469/hpc/8203 | TISQOE Ru-N(+) |
| 10.14469/hpc/540 | trimethyl silyl enol + Me4N(+).F(-) 5-coordinate intermediate |
| 10.14469/hpc/551 | trimethyl silyl enol + Me4N(+).F(-) 5-coordinate intermediate Berry pseudorotation TS |
| 10.14469/hpc/552 | trimethyl silyl enol + Me4N(+).F(-) TS IRC |
| 10.14469/hpc/554 | trimethyl silyl enol + Me4N(+).F(-) 5-coordinate intermediate F axial TS |
| 10.14469/hpc/555 | enol + Me4N(+).F(-) 5-coordinate intermediate F axial |
| 10.14469/hpc/563 | enol + Me4N(+).F(-) Product |
| 10.14469/hpc/565 | enol + Me4N(+).F(-) Reactant |
| 10.14469/hpc/566 | trimethyl silyl enol + Me4N(+).F(-) 5-coordinate intermediate F axial TS1 Def2-TZVPPD |
| 10.14469/hpc/567 | Di-axial elimination of O TS |
| 10.14469/hpc/570 | Di-axial elimination of F |
| 10.14469/hpc/577 | 5-coordinate intermediate Berry pseudorotation TS2 New conf? |
| 10.14469/hpc/578 | Di-axial elimination of F IRC |
| 10.14469/hpc/579 | Di-axial , ion pair isomerisation TS IRC 25 |
| 10.14469/hpc/580 | 5-coordinate intermediate Berry pseudorotation TS2 Def2-TZVPPD |
| 10.14469/hpc/581 | enol + Me4N(+).F(-) Reactant Def2-TZVPPD |
| 10.14469/hpc/612 | Di-axial elimination of F Def2-TZVPPD |
| 10.14469/hpc/647 | KOJLAWH. OH(-). 2H2O alt H bond vs X-ray of hydronium hydroxide |
| 10.14469/hpc/648 | nh4OH, 9 waters IRC NH3 product |
| 10.14469/hpc/5636 | C2 guess alter 4 7 (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) -75.618220 |
| 10.14469/hpc/697 | nh4OH, 3 waters on OH, 2 on NH4 ts |
| 10.14469/hpc/1167 | ZEYDOW |
| 10.14469/hpc/1168 | ZEYDOW WFN |
| 10.14469/hpc/1191 | FUHFAP |
| 10.14469/hpc/1192 | FUHFAP |
| 10.14469/hpc/1194 | TEGWAF di-anion |
| 10.14469/hpc/1196 | anomeric B centre |
| 10.14469/hpc/1202 | anomeric N centre |
| 10.14469/hpc/1205 | anomeric C(-) centre |
| 10.14469/hpc/1206 | anomeric OH centre |
| 10.14469/hpc/1227 | iron oxalate singlet |
| 10.14469/hpc/1228 | SOBWAH, XeF5 wfn DZP |
| 10.14469/hpc/1250 | H3S(+)...HS(-) in diethylsulfide TZVPPD |
| 10.14469/hpc/1960 | FAZWIM (long C=C bond?) |
| 10.14469/hpc/1581 | butadiene carbene aromatic -192.700746 |
| 10.14469/hpc/1582 | butadiene carbene antiaromatic guess=alter -192.691607 |
| 10.14469/hpc/1583 | C5H4 non-planar, Cs symmetry |
| 10.14469/hpc/1584 | C5H4 non-planar, C2 symmetry |
| 10.14469/hpc/1585 | C5H4 non-planar, no symmetry |
| 10.14469/hpc/1614 | N3C2 bis carbene |
| 10.14469/hpc/1625 | DEGSEP |
| 10.14469/hpc/1626 | DEGSEP triplet |
| 10.14469/hpc/1629 | C2N2 bis carbene |
| 10.14469/hpc/1630 | N3C2 bis carbene 10pi |
| 10.14469/hpc/1659 | Imine + peracetic acid, pi attack IRC |
| 10.14469/hpc/1661 | Imine + peracetic acid, pi attack zwitterion freq |
| 10.14469/hpc/1662 | Imine + peracetic acid, pi attack zwitterion IRC |
| 10.14469/hpc/1675 | HMTD Hexamethylenetriperoxidediamine D3 NBO wiberg |
| 10.14469/hpc/1676 | HMTD Hexamethylenetriperoxidediamine D3 NBO wiberg 2+ |
| 10.14469/hpc/1677 | HMTD Hexamethylenetriperoxidediamine D3 NBO |
| 10.14469/hpc/5637 | C2 synthesis, C2 optimisation to reactant pentaF E=-1526.36998255 |
| 10.14469/hpc/5638 | C2 synthesis, dissociated C2 pentaF E=-1526.23970435 |
| 10.14469/hpc/1747 | Imine + peracetic acid, pi attack zwitterion + H2O TS, t-Bu, p-NO2Ph + mCPBA |
| 10.14469/hpc/1748 | Imine + peracetic acid, pi attack zwitterion + H2O TS, t-Bu, p-NMe2Ph + mCPBA |
| 10.14469/hpc/1751 | imine pi + DMDO |
| 10.14469/hpc/1754 | imine N + DMDO |
| 10.14469/hpc/1755 | imine-N oxide pi + DMDO IRC |
| 10.14469/hpc/1757 | imine-N oxide pi + DMDO |
| 10.14469/hpc/5639 | Me3N-CC zwitterion G=-250.189724 |
| 10.14469/hpc/8202 | TISQOE FeN(+) |
| 10.14469/hpc/1850 | CAZFUE |
| 10.14469/hpc/1861 | VAJHAP |
| 10.14469/hpc/5640 | Me3N-CC zwitterion G=--250.005670 at 100A -250.014618 |
| 10.14469/hpc/8204 | HAQLET monomer, reduced model, G = -2019.772129 x2 = -4,039.544258 |
| 10.14469/hpc/1963 | FAZWIM (long C=C bond?) quintet |
| 10.14469/hpc/5641 | Me3N-CC-CC zwitterion G=-326.244216 |
| 10.14469/hpc/6521 | F-Cage S4 NBO |
| 10.14469/hpc/1969 | cyclo_3_-benzene |
| 10.14469/hpc/1970 | cyclo_3_-benzene vcd |
| 10.14469/hpc/1971 | cyclo_3_-benzene optrot TPSSh |
| 10.14469/hpc/1972 | cyclo_3_-benzene optrot TPSSh nstates=100 |
| 10.14469/hpc/1973 | cyclo_3_-benzene optrot |
| 10.14469/hpc/1977 | cyclo_6_-benzene |
| 10.14469/hpc/1978 | NH3 NMR Def2TZVPP + wB97XD/CDCl3 |
| 10.14469/hpc/1979 | N2 Def2-TZVPP CHCl3 NMR |
| 10.14469/hpc/1980 | N2 Def2-TZVPP thf NMR |
| 10.14469/hpc/1982 | CrN123 in thf, Def2-TZVPP |
| 10.14469/hpc/1983 | single, double, triple Cr-N bonds as anion in CDCl3 |
| 10.14469/hpc/1984 | CrN123 in thf, 6-311G(d,p) |
| 10.14469/hpc/1987 | pinned-polar |
| 10.14469/hpc/1988 | 5,7 polar system |
| 10.14469/hpc/1989 | Polar record holder, tetracycanodiaminobenzene, C2 symmetry |
| 10.14469/hpc/1990 | 3,5 polar system |
| 10.14469/hpc/1991 | 3,5 polar system nstates=150 |
| 10.14469/hpc/1992 | Polar record holder, tetracycanodiaminobenzene, C2 symmetry nstates=150 |
| 10.14469/hpc/1993 | Polar record holder, tetracycanodiaminobenzene, C2 symmetry polarizability |
| 10.14469/hpc/1994 | 1,1',4,4' BN biphenyl |
| 10.14469/hpc/1995 | m-benzyne |
| 10.14469/hpc/1996 | tricyano amino m-benzyne |
| 10.14469/hpc/1997 | 3,7 dipolar system, inducing a Mobius twist? |
| 10.14469/hpc/1998 | 3,7 dipolar system, NICS(1) |
| 10.14469/hpc/2007 | glycine, water continuum, 5 explicit water |
| 10.14469/hpc/2009 | glycine, water continuum, 5 explicit water alt3 |
| 10.14469/hpc/2054 | tetraphenoxymethane |
| 10.14469/hpc/5642 | Me3Si-CC(+) G=-484.868906 |
| 10.14469/hpc/2158 | Li3 + wfn |
| 10.14469/hpc/2160 | BrF3 |
| 10.14469/hpc/2161 | IF3 |
| 10.14469/hpc/2162 | IF3, ECP basis Def2-TZVPP |
| 10.14469/hpc/2163 | IF3, ECP basis Def2-TZVPP output=wfx |
| 10.14469/hpc/2164 | F2 for Multiwfn analysis |
| 10.14469/hpc/2165 | H4++ wfn tetrahedral |
| 10.14469/hpc/2180 | H4++ wfn tetrahedral NMR |
| 10.14469/hpc/2181 | H4++ wfn tetrahedral Def2-TZVPP |
| 10.14469/hpc/2182 | H4++ wfn tetrahedral Def2-QZVPP |
| 10.14469/hpc/2183 | H4++ wfn tetrahedral Def2-TZVPP CCSD(T) freq |
| 10.14469/hpc/2188 | H4++ wfn tetrahedral aug-cc-pv6z |
| 10.14469/hpc/2205 | H4++ tetrahedral Def2TZVPP CASSCF(2,8) freq |
| 10.14469/hpc/2206 | H4++ tetrahedral Def2TZVPP CASSCF(2,5) + MP2 |
| 10.14469/hpc/2207 | H4++ tetrahedral Def2TZVPP CASSCF(2,5) + MP2 freq |
| 10.14469/hpc/2210 | H4++ tetrahedral Def2TZVPP CASSCF(2,5) freq |
| 10.14469/hpc/2211 | H4++ tetrahedral Def2TZVPP CASSCF(2,8) freq numerical |
| 10.14469/hpc/2216 | N4 Td CCSD(T) |
| 10.14469/hpc/2218 | C4 ++ Td |
| 10.14469/hpc/2219 | C4 (-) quartet Td |
| 10.14469/hpc/2220 | N8 Oh |
| 10.14469/hpc/2224 | C4 Td |
| 10.14469/hpc/2225 | C4 ++ Td CCSD(T) |
| 10.14469/hpc/2228 | N4 Td NMR |
| 10.14469/hpc/2229 | C4 D2h |
| 10.14469/hpc/2234 | AMPHEB Cs |
| 10.14469/hpc/2236 | Boranorbornyl B2PLYPD3/Def2-TZVPP |
| 10.14469/hpc/2237 | C4 (-) quartet Td CCSD(T) |
| 10.14469/hpc/2238 | norbornyl B2PLYPD3/Def2-TZVPP |
| 10.14469/hpc/2239 | C4 ++ Td CCSD(T) using Gaussian 16 |
| 10.14469/hpc/2241 | Cyclobutadiene quintet for Kekule mode |
| 10.14469/hpc/2242 | cyclo-octatatraene triplet for Kekule mode, D8h |
| 10.14469/hpc/2243 | norbornyl B2PLYPD3/Def2-TZVPP + solvation field |
| 10.14469/hpc/2244 | cyclobutadiene D4h singlet TS CASSCF(4,4) |
| 10.14469/hpc/2245 | H3Si (-) |
| 10.14469/hpc/2246 | Norbornyl cation with 4H2O |
| 10.14469/hpc/5643 | Me3Si-CC(+) G=-484.886741 100A =-9.7 |
| 10.14469/hpc/2288 | The inversion of methane, IRC |
| 10.14469/hpc/2289 | The inversion of silane, IRC |
| 10.14469/hpc/2292 | The inversion of difluoromethane, IRC |
| 10.14469/hpc/2293 | The inversion of fluoromethane, IRC |
| 10.14469/hpc/2302 | The inversion of trifluoroethane, IRC |
| 10.14469/hpc/2322 | Magnesium oxalate => carbon monoxide + magnesium carbonate Def2-TZVPPD planar |
| 10.14469/hpc/2323 | Magnesium oxalate => carbon monoxide + magnesium carbonate Def2-TZVPPD C2 symmetry |
| 10.14469/hpc/2324 | Magnesium oxalate => carbon monoxide + magnesium carbonate Def2-TZVPP IRC |
| 10.14469/hpc/2325 | Magnesium oxalate => carbon monoxide + magnesium carbonate Def2-TZVPPD TS @ 755K |
| 10.14469/hpc/2326 | Magnesium oxalate => carbon monoxide + magnesium carbonate Def2-TZVPPD TS |
| 10.14469/hpc/2327 | Magnesium oxalate => carbon monoxide + magnesium carbonate Def2-TZVPPD C2 symmetry, triplet |
| 10.14469/hpc/2328 | Magnesium oxalate => carbon monoxide + magnesium carbonate Def2-TZVPPD C2 symmetry @ 755 |
| 10.14469/hpc/2330 | Ethane, inversion. ADMP dynamics, 1000 steps. |
| 10.14469/hpc/2331 | Ethane, inversion. IRC |
| 10.14469/hpc/2332 | Ethane, inversion. ADMP dynamics, 2000 steps. |
| 10.14469/hpc/2333 | Fe oxalate, singlet |
| 10.14469/hpc/2334 | Fe oxalate, triplet |
| 10.14469/hpc/2335 | Fe oxalate, quintet |
| 10.14469/hpc/2336 | Fe oxalate, quintet, TS for C-C cleavage |
| 10.14469/hpc/2343 | GODJOA Wiberg Analysis |
| 10.14469/hpc/2344 | N+ analogue of norbornyl cation, Cs symmetry |
| 10.14469/hpc/2345 | N+ analogue of norbornyl cation |
| 10.14469/hpc/2346 | 5-coordinate N |
| 10.14469/hpc/2347 | 5-coordinate N |
| 10.14469/hpc/2349 | Norbornyl cation with 6H2O freq + Cl(-) |
| 10.14469/hpc/2351 | 5-O triplet |
| 10.14469/hpc/2352 | 5-N triplet |
| 10.14469/hpc/2353 | 5-C triplet |
| 10.14469/hpc/2354 | 5-N-O |
| 10.14469/hpc/2355 | 5-O-O |
| 10.14469/hpc/2356 | 5-O-S |
| 10.14469/hpc/2357 | 5-P |
| 10.14469/hpc/2358 | 5-P-O |
| 10.14469/hpc/2359 | 5-S-O |
| 10.14469/hpc/2361 | 3-O |
| 10.14469/hpc/2411 | Norbornyl cation with 7H2O + Cl(-) wB97XD freq |
| 10.14469/hpc/5912 | Imidazolium NMR(spinspin,mixed) |
| 10.14469/hpc/2362 | 3-O water |
| 10.14469/hpc/2363 | 3-O methyl |
| 10.14469/hpc/2364 | 4-O 2+ |
| 10.14469/hpc/2393 | 5-N with B on base |
| 10.14469/hpc/2408 | Norbornyl cation with 7H2O + Cl(-) B3LYP + D3BJ |
| 10.14469/hpc/2409 | Norbornyl cation wB97XD |
| 10.14469/hpc/2410 | Norbornyl cation B3LYP + D3BJ |
| 10.14469/hpc/2442 | Cyclopenylium cation- cyclopentadienylium anion in water |
| 10.14469/hpc/2443 | cyclopenylium cation- cyclopentadienylium anion in water with C-C bond |
| 10.14469/hpc/2451 | Cyclopropenylium cation- cyclopentadienylium anion in water nstates=100 |
| 10.14469/hpc/2452 | Norbornyl cation with 8H2O + Cl(-) MN15 wfn |
| 10.14469/hpc/2463 | tropylium cyclopentadienide |
| 10.14469/hpc/2468 | Norbornyl cation with 8H2O + Cl(-) wB97XD wfn |
| 10.14469/hpc/2470 | Cyclopenylium cation- cyclopentadienylium anion in water CASSCF(6,6) |
| 10.14469/hpc/2475 | IGELAJ No H bond |
| 10.14469/hpc/2476 | IGELAJ No H bond rotated |
| 10.14469/hpc/2479 | KIXFOO |
| 10.14469/hpc/2481 | KIXFOO |
| 10.14469/hpc/2482 | ICUTAC |
| 10.14469/hpc/2529 | VITGIP (doubly pi complexed CO2) NBO Wiberg |
| 10.14469/hpc/2590 | YUYDOL |
| 10.14469/hpc/2591 | DEBFAR |
| 10.14469/hpc/2593 | XONHIS wiberg |
| 10.14469/hpc/2596 | XONHIS |
| 10.14469/hpc/2631 | YUYDOL4 |
| 10.14469/hpc/2633 | PABNAJ |
| 10.14469/hpc/2634 | PABNIR |
| 10.14469/hpc/2214 | N4 Td CCSD(T) |
| 10.14469/hpc/2215 | C4 ++ Td |
| 10.14469/hpc/6163 | C14H14 alt4 (6 trans) wB97XD -541.527879 Kekule = |
| 10.14469/hpc/5055 | Methane, test of metadata |
| 10.14469/hpc/5060 | Methane, test of metadata |
| 10.14469/hpc/5061 | Methane, test of metadata |
| 10.14469/hpc/5731 | C2 synthesis, reactant TS for Ph migration , 1,3,5-tricyano, TS -882.035119 |
| 10.14469/hpc/5732 | C2 synthesis, reactant for Ph migration , 1,3,5-tricyano G=-882.078565 |
| 10.14469/hpc/5734 | C2 synthesis, reactant TS for Ph migration , 1,3,5-amino, TS -771.384381 |
| 10.14469/hpc/6164 | C14H14 alt3 (6 trans) wB97XD -541.528534 Kekule = |
| 10.14469/hpc/5063 | Methane, test of metadata |
| 10.14469/hpc/6165 | C14H14 alt2 (2 trans) wB97XD -541.588593 Kekule = |
| 10.14469/hpc/3071 | Be2 2+ |
| 10.14469/hpc/6526 | F-Cage Oh NBO E = -3915.60011844 |
| 10.14469/hpc/6076 | C14 B3LYP/6-31G(d) Kekule mode = 1115 cm-1 |
| 10.14469/hpc/6166 | C14H14 alt8 (4 trans) wB97XD Kekule = |
| 10.14469/hpc/6167 | C14H14 alt7 (4 trans) wB97XD Kekule = |
| 10.14469/hpc/3007 | OH4 Def2-TZVPPD |
| 10.14469/hpc/6168 | C14H14 alt6 (4 trans) wB97XD Kekule = |
| 10.14469/hpc/5336 | 6-rule di-isopropylacetic acid + methanol reactant, -785.790956 |
| 10.14469/hpc/5337 | 6-rule acetic acid + methanol reactant -550.067044 |
| 10.14469/hpc/5338 | 6-rule acetic acid + methanol reactant, -550.064964 |
| 10.14469/hpc/5339 | 6-rule di-isopropylacetic acid + methanol reactant -785.786271 |
| 10.14469/hpc/6169 | C14H14 alt5 (2 trans) wB97XD -541.589222 Kekule = |
| 10.14469/hpc/5340 | 6-rule acetic acid + methanol TS2 -550.038857 |
| 10.14469/hpc/5341 | 6-rule acetic acid + methanol TS1 -550.034801 |
| 10.14469/hpc/5944 | XEVJIR, CH...O short interaction B3LYP+GD3BJ packed WFN |
| 10.14469/hpc/6170 | C14H14 alt1 (4 trans) wB97XD -541.592942 Kekule = |
| 10.14469/hpc/6529 | F-Cage S4 NBO protonated |
| 10.14469/hpc/5342 | 6-rule di-isopropylacetic acid + methanol TS -785.744520 |
| 10.14469/hpc/5536 | Co(II)-Tetraphenylporphyrin, +1 triplet, S4 symmetry freq only |
| 10.14469/hpc/2984 | CH3F 2- NBO freq Def2-QZVPPD |
| 10.14469/hpc/346 | Crystallographic searches of metallocene type complexes. |
| 10.14469/hpc/572 | Di-axial reactant, F |
| 10.14469/hpc/573 | trimethyl silyl enol + Me4N(+).F(-) TS3 Def2-TZVPPD |
| 10.14469/hpc/574 | Di-axial elimination of O TS Def2-TZVPPD |
| 10.14469/hpc/575 | Di-axial elimination of O IRC |
| 10.14469/hpc/3719 | Se(Se)4 Wiberg D2d |
| 10.14469/hpc/3504 | H2C=NCH |
| 10.14469/hpc/6534 | Conformational analysis of buten-2-ol, 3, wB97XD |
| 10.14469/hpc/6535 | Conformational analysis of buten-2-ol, 4, wB97XD |
| 10.14469/hpc/539 | trimethyl silyl enol + Me4N(+).F(-) TS |
| 10.14469/hpc/2985 | CH3F 2- NBO freq Def2-QZVPPD, TS for dissociation |
| 10.14469/hpc/6537 | Conformational analysis of buten-2-ol, 6, wB97XD |
| 10.14469/hpc/7065 | cyclo[18]carbon, PM6 |
| 10.14469/hpc/2989 | CH3F 2- NBO freq Def2-QZVPPD, TS for dissociation, SCF=12 |
| 10.14469/hpc/6538 | Conformational analysis of buten-2-ol, 7, wB97XD |
| 10.14469/hpc/7066 | Product 1st =reactant=resting for regeneration, CCSD(T)/Def2-SVP E=-1079.118791 |
| 10.14469/hpc/6532 | Conformational analysis of buten-2-ol, 1, wB97XD |
| 10.14469/hpc/6533 | Conformational analysis of buten-2-ol, 2, wB97XD |
| 10.14469/hpc/6536 | Conformational analysis of buten-2-ol, 5, wB97XD |
| 10.14469/hpc/8215 | TISQOE W-O(2+) |
| 10.14469/hpc/12565 | QACSUI02 |
| 10.14469/hpc/4701 | OC: Reactant, part 2 -292.363867 |
| 10.14469/hpc/3566 | CMe3F(1-) Def2-TZVPPD NBO, Rydberg 0.80038, H BI 1.045 F 0.8859 |
| 10.14469/hpc/3567 | CMe3F(1-) Def2-TZVPPD, WFN |
| 10.14469/hpc/3571 | 2,2-dimethyl-1-(2,2,5,5,6-pentakis(2,4,6-triisopropylphenyl)tetracyclo[2.2.0.01,3.03,6]hexasilan-4-yl)propan-1-one |
| 10.14469/hpc/4059 | super superbase NMR VCD |
| 10.14469/hpc/6539 | Conformational analysis of buten-2-ol, 1, B2PLYPD3 |
| 10.14469/hpc/8216 | TISQOE with Cr-O |
| 10.14469/hpc/3576 | HOYNUE 6-coordinate H |
| 10.14469/hpc/3583 | CMe3F(2-) Def2-TZVPPD TS for C-F dissociation |
| 10.14469/hpc/3585 | CMe3F(2-) Def2-TZVPPD IRC for C-F dissociation |
| 10.14469/hpc/1624 | CSD Search query for carbenes |
| 10.14469/hpc/8214 | TISQOE Re-O(+) |
| 10.14469/hpc/3595 | Ne atom |
| 10.14469/hpc/8217 | TISQOE Os-N(+) |
| 10.14469/hpc/8213 | TISQOE W-O |
| 10.14469/hpc/8218 | TISQOE Ru-N(+) |
| 10.14469/hpc/8207 | TISQOE Hf-O (-2) |
| 10.14469/hpc/8208 | TISQOE Ta-N (-2) |
| 10.14469/hpc/8209 | TISQOE W-N (-1) |
| 10.14469/hpc/8210 | TISQOE Os-O(2+) |
| 10.14469/hpc/8211 | TISQOE Re-O(+) |
| 10.14469/hpc/8212 | TISQOE Re-N |
| 10.14469/hpc/7524 | 4s+4s cis Cs symmetry dianion saddle=3 |
| 10.14469/hpc/6545 | Conformational analysis of butan-2-ol, 2, B2PLYPD3 |
| 10.14469/hpc/8771 | {(t-Bu)C)2C3 dimerisation TS Def2-SVPP G = -2270.690451 |
| 10.14469/hpc/7525 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dianion saddle=2 water |
| 10.14469/hpc/7784 | MPV 1, b3lyp+GD3BJ/3-21G, SCRF=THF, TS, G = -1548.478051 IRC |
| 10.14469/hpc/8219 | Fe(+)C trigonal, quad pinned back, quad |
| 10.14469/hpc/6546 | Conformational analysis of butan-2-ol, 3, B2PLYPD3 |
| 10.14469/hpc/7526 | 4s+4s trans D2 symmetry dianion saddle=3 |
| 10.14469/hpc/7785 | MPV 1, b3lyp+GD3BJ/3-21G, SCRF=THF, TS, epimer, G = -1548.473944 IRC |
| 10.14469/hpc/8220 | Fe(-)C trigonal, quad pinned back, triple |
| 10.14469/hpc/12567 | Cyclohexane, TS of D2 symmetry for conversion of chair to twist boat |
| 10.14469/hpc/12566 | QACSUI02,, without H-bonds, r = 1.3816 |
| 10.14469/hpc/7423 | [10]-annulene, two electrocyclisations or one cycloaddition? |
| 10.14469/hpc/6547 | Conformational analysis of butan-2-ol, 5, B2PLYPD3 |
| 10.14469/hpc/8221 | Ni(+)C trigonal, quad pinned back |
| 10.14469/hpc/7786 | MPV 1, b3lyp+GD3BJ/3-21G, SCRF=THF, TS, G = -1548.478051 (epimer, G = -1548.473944, DG = 2.6) |
| 10.14469/hpc/12568 | LiCl aromatic, amide trimer NICS |
| 10.14469/hpc/7270 | Willgerodt reactant (zwitterion) G = -994.487744 |
| 10.14469/hpc/6548 | Conformational analysis of butan-2-ol, 4, B2PLYPD3 |
| 10.14469/hpc/6666 | Benzene 5A1g UCCSD(T)/Def2-SVP Kekule B2u mode =-7687 cm-1 (two paired, four unpaired) |
| 10.14469/hpc/7425 | [10]-annulene, two electrocyclisations or one cycloaddition? Exo, IRC |
| 10.14469/hpc/7271 | Willgerodt Int1 G = -994.478929 |
| 10.14469/hpc/6549 | Conformational analysis of butan-2-ol, 6, B2PLYPD3 |
| 10.14469/hpc/7529 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dianion saddle=2 water G=-774.202990 NICS |
| 10.14469/hpc/7568 | Cl3AlClCN + benzene Product ion pair before H abstraction G = -2408.543730 |
| 10.14469/hpc/367 | cpTiCh |
| 10.14469/hpc/6550 | Conformational analysis of butan-2-ol, 7, B2PLYPD3 |
| 10.14469/hpc/7272 | Willgerodt TS2 G = -994.460005 DG = 17.4 |
| 10.14469/hpc/564 | trimethyl silyl enol + Me4N(+).F(-) 5-coordinate intermediate F axial TS IRC |
| 10.14469/hpc/6668 | COT 3Ag Triplet UCCSD(T)/Def2-SVP B2g vibration 5614 cm-1 (six paired, two unpaired electrons) |
| 10.14469/hpc/7427 | [10]-annulene, two electrocyclisations or one cycloaddition? Endo WFN |
| 10.14469/hpc/7442 | [12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a wfn |
| 10.14469/hpc/7273 | Willgerodt Int2 G = -994.459625 |
| 10.14469/hpc/7531 | CFe(CO)3 C3v |
| 10.14469/hpc/7570 | MeI + (-)CC-IMe New model, 1,2 SN2 C2 DCM |
| 10.14469/hpc/7274 | Willgerodt TS1 G = -994.444940 |
| 10.14469/hpc/12350 | 4-bond-rotation-PTPT |
| 10.14469/hpc/359 | NCNH3OH, 8 waters RP |
| 10.14469/hpc/360 | NCNH3OH, 8 waters RP |
| 10.14469/hpc/362 | NCNH3OH, 8 waters RP |
| 10.14469/hpc/363 | Me3SiNH3OH, 8 waters OH Def2-TZVPPD NH water arrangement wiberg |
| 10.14469/hpc/409 | HF autoionization |
| 10.14469/hpc/7572 | MeI + (-)CC-IMe New model, 1,2 SN2 C2 DCM IRC |
| 10.14469/hpc/7573 | Cl6Al2.ClCN reactant G = -4031.848978 |
| 10.14469/hpc/7574 | Cl6Al2.ClCN TS G = -4031.767296 (DG = 51.2) |
| 10.14469/hpc/7879 | Dinesh, single Mobius, F migrating, 2+ |
| 10.14469/hpc/6557 | Conformational analysis of butan-2-ol, 1, DSDPBEP86 |
| 10.14469/hpc/6674 | COT Dication Quintet UCCSD(T)/Def2-SVP B2g vibration Nothing sensible cm-1 (two paired electrons, four unpaired electrons) |
| 10.14469/hpc/7795 | PA: CCIPh, DH -604.983904, H = -0.145664, PA = 197.6 |
| 10.14469/hpc/11072 | octafluorocubane |
| 10.14469/hpc/6558 | Conformational analysis of butan-2-ol, 2, DSDPBEP86 |
| 10.14469/hpc/7434 | 14 annulene, two electrocyclic reactions or one cycloaddition reaction? Endo G = -541.815781 IRC |
| 10.14469/hpc/7099 | I24 (-12) PM7 + water, optimized |
| 10.14469/hpc/7280 | Willgerodt Int1 G = -994.478929 GD3BJ G = -994.543492 |
| 10.14469/hpc/7796 | PA: HCCIPh (+), DH -605.444269 |
| 10.14469/hpc/7100 | I24 M062X/Def2-TZVPPD+PP + water, constrained to 74.1 |
| 10.14469/hpc/7281 | Willgerodt Int2 G = -994.459625 GD3BJ G = -994.525328 |
| 10.14469/hpc/6559 | Conformational analysis of butan-2-ol, 3, DSDPBEP86 |
| 10.14469/hpc/6560 | Conformational analysis of butan-2-ol, 4, DSDPBEP86 |
| 10.14469/hpc/6561 | Conformational analysis of butan-2-ol, 5, DSDPBEP86 |
| 10.14469/hpc/6678 | CBD 5B1g Quintet UCCSD(T)/Def2-TZVPP Kekule mode B2g 1157 cm-1 |
| 10.14469/hpc/7102 | I24 pbepbe/Def2-TZVPPD+PP + water, constrained to 74.1 |
| 10.14469/hpc/13927 | QIXREW MN15L NBO7 (O-B bonds) |
| 10.14469/hpc/1962 | FAZWIM (long C=C bond?) triplet |
| 10.14469/hpc/6562 | Conformational analysis of butan-2-ol, 6, DSDPBEP86 |
| 10.14469/hpc/7284 | Willgerodt TS2 G = -994.460005 DG = 17.4 GD3BJ G = -994.525430 DG = 17.4 |
| 10.14469/hpc/7453 | [18] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+2s, saddle=2 wfn |
| 10.14469/hpc/2055 | tetrahydroxymethane NBO |
| 10.14469/hpc/2056 | tetrahydroxymethane wfn |
| 10.14469/hpc/2057 | poiar precursor IRC |
| 10.14469/hpc/6563 | Conformational analysis of butan-2-ol, 7, DSDPBEP86 |
| 10.14469/hpc/7104 | I24 pbepbe/3-21G + water, constrained to 69.2 |
| 10.14469/hpc/2184 | H4++ wfn tetrahedral Def2-QZVPP CCSD(T) |
| 10.14469/hpc/2185 | H4++ wfn tetrahedral Def2-TZVPP CCSD(T) |
| 10.14469/hpc/2186 | H4++ wfn tetrahedral Def2-QZVPP CCSD(T) freq |
| 10.14469/hpc/2217 | N4 Td |
| 10.14469/hpc/7105 | I24 pbepbe/3-21G + water, constrained to 66.4 |
| 10.14469/hpc/7582 | CC-IPh + MeO* IRC Cs TS |
| 10.14469/hpc/7583 | CC-IPh + MeO* IRC |
| 10.14469/hpc/8791 | FEHYOG |
| 10.14469/hpc/2413 | Norbornyl cation scrf wB97XD |
| 10.14469/hpc/2427 | Norbornyl cation with 7H2O + Cl(-) MN15 freq |
| 10.14469/hpc/2439 | Norbornyl cation with 7H2O + Cl(-) wB97XD freq |
| 10.14469/hpc/8028 | DCM + CC, triplet Def2-TZVPPD 2 |
| 10.14469/hpc/7458 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=3 NICS |
| 10.14469/hpc/7291 | CH3-CC-I CCSD(T)/Def2-TZVPPD/SCRF=DCM Product iodoacetylene E = -412.98136 G = -412.963264 DG = -79.1 |
| 10.14469/hpc/7461 | [18] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+2s, endo saddle=2 wfn |
| 10.14469/hpc/8077 | LEDXEX |
| 10.14469/hpc/9157 | CHDTF wB97XD/Def2-TZVPP chloroform, anharmonic |
| 10.14469/hpc/7589 | CC, CCSD(T)/Def2-SVPD/SCRF=DCM, G = -75.679918 |
| 10.14469/hpc/8078 | LEDXEX mod |
| 10.14469/hpc/7590 | MeI, CCSD(T)/Def2-SVP/SCRF=DCM, G = -336.525234 |
| 10.14469/hpc/8602 | MUZZIS cell opt freq |
| 10.14469/hpc/7553 | (CO)3CoCCCo(CO)3 2+ G = -3520.836281 |
| 10.14469/hpc/7591 | CC, CCSD(T)/Def2-SVP/SCRF=DCM, G = -75.671045 |
| 10.14469/hpc/7125 | TMS b3lyp/6-311g(d,p) empiricaldispersion=gd3bj scrf=(cpcm,solvent=toluene) |
| 10.14469/hpc/8080 | IFEJUA |
| 10.14469/hpc/7554 | CCo(CO)3 (+) 2*G = -3,520.818216 = +11.3 |
| 10.14469/hpc/10825 | tetramethylOxetane to lactone conversion scan to couple ketone and alkene via CC, TS G = -577.387151 |
| 10.14469/hpc/6575 | RR-tartaric acid 1 |
| 10.14469/hpc/6576 | RR-tartaric acid 2 |
| 10.14469/hpc/7594 | C-IPh + PhO radical, Cs TS G = -719.962122 |
| 10.14469/hpc/6577 | RR-tartaric acid 3 |
| 10.14469/hpc/7299 | GADMOO, Na => K, I4 unit (symmetrical) E = -29905.1166897 I-I 3.341 |
| 10.14469/hpc/7595 | C-IPh + PhO radical, Cs Reactant G = -719.993341 |
| 10.14469/hpc/8806 | NUQKAM |
| 10.14469/hpc/8808 | PAZADO10 |
| 10.14469/hpc/6578 | RR-tartaric acid 4 |
| 10.14469/hpc/8807 | ANUVUD |
| 10.14469/hpc/8809 | DIMYIJ |
| 10.14469/hpc/7470 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry saddle=2 |
| 10.14469/hpc/7597 | C-IMe + PhO radical, nosym, Reactant Def2-TZVPPD G = -720.462035 |
| 10.14469/hpc/7471 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dianion |
| 10.14469/hpc/7560 | CpFeNNFeCp dimer C2v G = -3023.602924 (-3,023.495514) |
| 10.14469/hpc/6697 | [10]-annulene, singlet CCSD/Def2-SVP 586 cm-1 |
| 10.14469/hpc/7472 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dication saddle=2 |
| 10.14469/hpc/7304 | Willgerodt-Kindler reactant Full G = -1281.528734 |
| 10.14469/hpc/7473 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry saddle=3 |
| 10.14469/hpc/7562 | CpCoCCCoCP dimer C2v G = -3228.336036 |
| 10.14469/hpc/7474 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry saddle=2 G =-774.059141 |
| 10.14469/hpc/7563 | CpCoCCCoCP dimer C2v G = -3228.336036 |
| 10.14469/hpc/7601 | C-IMe + PhO radical, Cs Reactant Def2-TZVPPD E = -720.5526 G = -720.460307 |
| 10.14469/hpc/6700 | COT nonet di-anion CCSD/Def2-SVP 1517 cm-1 |
| 10.14469/hpc/7475 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry saddle=3 WFN |
| 10.14469/hpc/7602 | C-IMe + PhO radical, Cs TS Def2-TZVPPD 2-ve FC, E = -720.52071 G = -720.425177 DG = 22.0 |
| 10.14469/hpc/7476 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dication saddle=2 WFN |
| 10.14469/hpc/7308 | Willgerodt-Kindler TS2 Full + NH3 (closed) G = -1338.106005 |
| 10.14469/hpc/7477 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry saddle=2 WFN |
| 10.14469/hpc/7604 | C-IMe + PhO radical, Nosym, 1,1-TS Def2-TZVPPD G = -720.427999 |
| 10.14469/hpc/7905 | C2 Def2-TZVPPD G = -75.800442 |
| 10.14469/hpc/7478 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry dication saddle=3 G = -773.386424 |
| 10.14469/hpc/7479 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry saddle=2 G =-774.059141 WFN |
| 10.14469/hpc/7907 | C2, Def2-SVPD, G = |
| 10.14469/hpc/10832 | TetramethylOxetane to lactone conversion scan to couple ketone and alkene via CC, wB97XD/Def2-TZVPP, now C-O, G = -578.072539 closure TS |
| 10.14469/hpc/465 | HF autoionization Cs symmetry ion pair, TS DCM IRC |
| 10.14469/hpc/7826 | Stevens, 1,2 with retention "forbidden", stable |
| 10.14469/hpc/7908 | DCM C2v, Def2-SVPD, G = |
| 10.14469/hpc/8378 | NAWNUV NBO |
| 10.14469/hpc/8397 | Final closure RP + |
| 10.14469/hpc/8398 | Final closure TS |
| 10.14469/hpc/8399 | Cyclopropenium acetylide |
| 10.14469/hpc/8400 | MUZZIS symm NBO |
| 10.14469/hpc/10280 | B2C2 Triplet G = -125.508050 |
| 10.14469/hpc/6590 | FHCB(-) Hydrogen bond CCSD/Def2-TZVPP non-linear |
| 10.14469/hpc/7481 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry dication saddle=3 G = -773.386424 WFN |
| 10.14469/hpc/7608 | CC-IPh + PhO radical, Reactant, IPh rotated, Cs Def2-TZVPPD G = -912.138973 |
| 10.14469/hpc/7827 | Stevens, 1,2 with inversion "allowed" UHF, TS C-N bond G = -291.945367 |
| 10.14469/hpc/8379 | KASJAR |
| 10.14469/hpc/337 | NH4OH, 0 waters RP |
| 10.14469/hpc/6591 | FH...CC pi CCSD only Cs |
| 10.14469/hpc/9963 | Paxlovid |
| 10.14469/hpc/7482 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry saddle=3 G = -774.048172 NICS |
| 10.14469/hpc/7828 | Ph-Stevens, 1,2 with inversion "allowed" UHF IRC |
| 10.14469/hpc/6592 | HF only, CCSD G = |
| 10.14469/hpc/7483 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry saddle=2 G=-774.036424 NICS |
| 10.14469/hpc/7829 | Ph-Stevens, Reactant, 1,2 with retention "forbidden", RHF, Def2-SVP, water, G = -522.799674 |
| 10.14469/hpc/10387 | XeF8, D4d |
| 10.14469/hpc/6593 | CC only, CCSD G = |
| 10.14469/hpc/7484 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dianion saddle=3 G = WFN |
| 10.14469/hpc/9964 | PAXLOVID NCI |
| 10.14469/hpc/6594 | FH...CC pi CCSD C2v G = -176.104800 DG = +3.4 |
| 10.14469/hpc/6710 | Benzene 1A1g CCSD(T)/Def2-TZVPP Kekule B2u mode = 1328 cm-1 |
| 10.14469/hpc/7485 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dianion saddle=2 G = -773.970328 wfn |
| 10.14469/hpc/7612 | MeI-CC + CC-IMe, C2h reactant, Def2-SVPD Cs symmetry G = -827.090961 |
| 10.14469/hpc/7316 | Willgerodt-Kindler Int4 Full + NH3 G = -1338.163051 DG = 23.0 |
| 10.14469/hpc/7486 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry saddle=2 G =-774.059141 NICS |
| 10.14469/hpc/7832 | Ph-Stevens, 1,2 with inversion "allowed" UHF RP for C-N bond formation G = -522.799570, IRC |
| 10.14469/hpc/7487 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry saddle=2 G =-774.059141 WFN |
| 10.14469/hpc/7833 | Ph-Stevens, 1,2 with inversion "allowed" UHF TS for C-N bond formation G = -522.799570 |
| 10.14469/hpc/11083 | Cyclopropyl solvolysis coupled to WH |
| 10.14469/hpc/11090 | octafluorocubane Def2-TZVPPD radical anion |
| 10.14469/hpc/7488 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans C2 symmetry dianion saddle=1 G = -773.955203 |
| 10.14469/hpc/7834 | Ph-Stevens, TS 1,2 with retention "forbidden", RHF, Def2-SVP, water, G = -522.739335 IRC |
| 10.14469/hpc/11091 | octafluorocubane Def2-TZVPPD in CDCl3 at optimised geometry |
| 10.14469/hpc/8377 | SUCROS23, Anomeric effect, CDCl3, wB98XD/Def2-TZVPPD Final NBO |
| 10.14469/hpc/7489 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dianion saddle=2 G = -773.970328 wfn NICS |
| 10.14469/hpc/7835 | Ph-Stevens, 1,2 with retention "allowed" UHF G = -522.816541 |
| 10.14469/hpc/7836 | Ph-Stevens, 1,2 Product |
| 10.14469/hpc/7320 | Willgerodt-Kindler Int6 Full + NH3 G =-1338.139757 |
| 10.14469/hpc/7490 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dication saddle=2 WFN NICS |
| 10.14469/hpc/7491 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dianion saddle=3 NICS |
| 10.14469/hpc/7837 | Ph-Stevens, Reactant, 1,2 with retention "forbidden", RHF, Def2-SVP, water, G = -522.802526 |
| 10.14469/hpc/7838 | Ph-Stevens, 1,2 with inversion "allowed" UHF RP for C-N bond formation G = -522.799570, IRC => ion pair |
| 10.14469/hpc/6377 | (S)-lactic acid 1 |
| 10.14469/hpc/7492 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dianion saddle=3 G = -773.955853 |
| 10.14469/hpc/6378 | (S)-lactic acid 2 |
| 10.14469/hpc/7839 | Ph-Stevens, TS 1,2 with retention "forbidden", RHF, rotamer, G = -522.738530 |
| 10.14469/hpc/7323 | Willgerodt-Kindler Int7 Full + NH3 G = -1338.188836 DG = 6.9 |
| 10.14469/hpc/7493 | 20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry dication saddle=3 G = -773.386424 NICS |
| 10.14469/hpc/6379 | (S)-lactic acid 3 |
| 10.14469/hpc/6719 | Benzene 5A1g UCCSD/Def2-TZVPP Kekule B2u mode = 1572 cm-1 (two paired, four unpaired) |
| 10.14469/hpc/6380 | (S)-lactic acid 4 |
| 10.14469/hpc/7495 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dianion saddle=3 NICS water |
| 10.14469/hpc/11086 | Cyclopropyl solvolysis coupled to WH, IRC |
| 10.14469/hpc/6381 | (s)-lactic acid 5 |
| 10.14469/hpc/6926 | CBD Di-cation Singlet 1A1g CCSD/Def2-TZVPPP Kekule 1419 cm-1 |
| 10.14469/hpc/7496 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dication saddle=2 G=-773.392100 |
| 10.14469/hpc/7923 | MPV 1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, reactant, G = -1555.664028 |
| 10.14469/hpc/6382 | (S)-lactic acid 5, optrot -25.08 |
| 10.14469/hpc/7497 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis C2 symmetry dication saddle=2 NICS |
| 10.14469/hpc/8272 | Me2O-CC 1,2-dimerisation, G = -461.924414, 24.6 |
| 10.14469/hpc/10430 | MEPHPY01 B3LYP no dispersion. Def2-SVPP, in gas phase, separated zwitterionic intermediate stacked +- G=-1983.419550 |
| 10.14469/hpc/10435 | MEPHPY01 B3LYP+ no dispersion, Def2-SVPP, TS for PT saddle=3 |
| 10.14469/hpc/10438 | MEPHPY01 B3LYP+GD3BJ. DCM, Def2-SVPP, TS for PT saddle=3 |
| 10.14469/hpc/6383 | (S)-lactic acid 4, optrot |
| 10.14469/hpc/6928 | Nitroxide radical anion with HOMO/SUMO switched? + water solvation, Cs symmetry ROHF CO2(-) group rotated |
| 10.14469/hpc/7327 | Willgerodt-Kindler TS10 Full => Int6 -1338.145166 |
| 10.14469/hpc/10431 | MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, TS for PT saddle=2 G = -1984.430085 |
| 10.14469/hpc/10439 | MEPHPY01 B3LYP no dispersion. Def2-TZVPP, in gas phase, saddle=0, non zwitterionic G= -1986.509333 |
| 10.14469/hpc/11094 | Tetramethyl cyclopropyl bromide solvolysis coupled to electrocyclic ring opening |
| 10.14469/hpc/6384 | (S)-lactic acid 1, optrot 31.7 |
| 10.14469/hpc/6929 | Nitroxide radical anion with HOMO/SUMO switched? + water solvation, Cs symmetry ROHF |
| 10.14469/hpc/7626 | MeI + CCIMe, wB97Xd/Def2-SVP C2h TS G = -751.122380 |
| 10.14469/hpc/8274 | 10.14469/hpc/4452 with amine added to carbonyl and PT (TI4 = -1083.041324) G = -1082.988629 |
| 10.14469/hpc/10440 | MEPHPY01 B3LYP+ no dispersion, Def2-SVPP, TS for PT saddle=2, G = -1984.220968 |
| 10.14469/hpc/10442 | Kemp, wB97XD/Def2-TZVPPD/water, GS G = -587.762834 |
| 10.14469/hpc/1473 | NHC wfn |
| 10.14469/hpc/6385 | (S)-lactic acid 2, optrot -36.69 |
| 10.14469/hpc/6930 | Nitroxide radical anion with HOMO/SUMO switched? gas phase Cs |
| 10.14469/hpc/6386 | (S)-lactic acid 3, optrot 31.78 |
| 10.14469/hpc/6931 | Nitroxide radical anion with HOMO/SUMO are NOT switched + water solvation, Cs symmetry |
| 10.14469/hpc/7330 | Willgerodt-Kindler Int8 => Int4 G = -1338.16571 |
| 10.14469/hpc/7498 | [20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s cis Cs symmetry dianion saddle=3 G = -773.958736 |
| 10.14469/hpc/10429 | MEPHPY01 B3LYP+GD3BJ. DCM, Def2-SVPP, TS for PT saddle=2 G = -1984.442986 |
| 10.14469/hpc/6932 | Nitroxide radical anion with HOMO/SUMO switched? gas phase Cs ROHF |
| 10.14469/hpc/10434 | MEPHPY01 B3LYP no dispersion. Def2-SVPP, in gas phase, separated zwitterionic intermediate stacked +- G=-1984.218379 |
| 10.14469/hpc/7630 | CH3-I-CC, CCSD(T)/Def2-SVPD/SCRF=DCM |
| 10.14469/hpc/6934 | Nitroxide radical anion with HOMO/SUMO are switched! gas phase, Cs, UMO62X, CO2(-) group rotated |
| 10.14469/hpc/9979 | MeSH + acetonitrile + H2O |
| 10.14469/hpc/9982 | Biotin sub fragment |
| 10.14469/hpc/10491 | Kemp + 1H2O, wB97XD/Def2-TZVPPD/water, GS G Houk structure G = -664.206909 |
| 10.14469/hpc/10501 | MEPHPY01 B3LYP+GD3BJ. Def2-TZVPP, TS for PT saddle=3 G = -1986.690265 |
| 10.14469/hpc/11190 | perchlorododecahedrane, Def2-TZVPPD, Ih symmetry, NMR freq |
| 10.14469/hpc/6935 | Nitroxide radical anion with HOMO/SUMO Not switched. gas phase, Cs, CO2(-) group rotated ROMO62X |
| 10.14469/hpc/9983 | Biotin after 3 geom cycles |
| 10.14469/hpc/6936 | nitroxide radical anion with HOMO/SUMO switched? + water solvation, Cs symmetry UMO62X CO2(-) group rotated |
| 10.14469/hpc/10463 | MEPHPY01 B3LYP+GD3BJ. Def2-TZVPP, TS for PT saddle=1 G = -1986.691518 |
| 10.14469/hpc/10515 | Lu(Cp)3, Def2-SVP |
| 10.14469/hpc/10516 | Lu(Cp)3, Def2-TZVPP |
| 10.14469/hpc/6732 | Lukas mechanism, neutral system IRC |
| 10.14469/hpc/10517 | test of incorrect job deletion on publication |
| 10.14469/hpc/6733 | Lukas mechanism, neutral system |
| 10.14469/hpc/7167 | C2 CCSD(T)/Def2-TZVPP G = -75.798722 |
| 10.14469/hpc/10503 | Kemp + 2H2O, wB97XD/Def2-TZVPPD/water, GS G -740.647838 Houk structure |
| 10.14469/hpc/11107 | tetrafluorotetrahedrane radical anion |
| 10.14469/hpc/6734 | Lukas mechanism, +ve system |
| 10.14469/hpc/7636 | PhICC + 1,4-dihydrobenzene, Def2-SVPD guess(mix) G = -838.070045 <S**2>= 0.3450 |
| 10.14469/hpc/7854 | Ph-Stevens, TS 1,2 with retention "forbidden", UHF, rotamer, G = -522.828601 IRC |
| 10.14469/hpc/7168 | CH3-I CCSD(T)/Def2-TZVPP E = =-336.9753927 sum = -412.7600114 G = -336.963399 Sum = -412.762121 |
| 10.14469/hpc/6939 | nitroxide radical anion with HOMO/SUMO switched + dcm solvation, Cs symmetry UMO62X CO2(-) group rotated |
| 10.14469/hpc/11106 | tetrafluorotetrahedrane |
| 10.14469/hpc/7637 | PhICC + 1,4-dihydrobenzene, Def2-SVPD G = -838.066410 |
| 10.14469/hpc/6394 | R-glyceraldehyde 1 diol |
| 10.14469/hpc/6940 | nitroxide radical anion with HOMO/SUMO switched + toluene solvation, Cs symmetry UMO62X CO2(-) group rotated |
| 10.14469/hpc/6395 | R-glyceraldehyde 2 diol |
| 10.14469/hpc/7638 | MeICC + 1,4-dihydrobenzene, Def2-SVPD IRC |
| 10.14469/hpc/7856 | Ph-cho-Stevens, 2CF3, TS for C-N cleavage, G = -1191.837246 |
| 10.14469/hpc/6941 | Nitroxide radical anion with HOMO/SUMO Not switched. gas phase, Cs, Def2-TZVPPD, CO2(-) group rotated UMO62X |
| 10.14469/hpc/10110 | catena BeMe2 C2 |
| 10.14469/hpc/6737 | Lukas mechanism, +ve system IRC |
| 10.14469/hpc/6396 | R-glyceraldehyde 3 diol |
| 10.14469/hpc/7639 | PhICC + 1,4-dihydrobenzene, Def2-SVPD guess(mix) G = -838.070045 <S**2>= 0.3450 IRC forward |
| 10.14469/hpc/6942 | nitroxide radical anion with HOMO/SUMO switched? solvent water Def2-TZVPPD UMO62X |
| 10.14469/hpc/7640 | PhICC + 1,4-dihydrobenzene, Def2-SVPD guess(mix) G = -838.070045 <S**2>= 0.3450 IRC reverse |
| 10.14469/hpc/6397 | R-glyceraldehyde 6 diol |
| 10.14469/hpc/7343 | Willgerodt-Kindler TS7 Full 2D scan |
| 10.14469/hpc/6398 | R-glyceraldehyde 5 diol |
| 10.14469/hpc/7642 | PhICC + 1,4-dihydrobenzene, reactant G = -838.119570 |
| 10.14469/hpc/6399 | R-glyceraldehyde 4 diol |
| 10.14469/hpc/7170 | C2 CCSD(T)/Def2-SVP/DCM E = -75.6569884, G = -75.671046 |
| 10.14469/hpc/7643 | PhICC + 1,4-dihydrobenzene, Def2-SVPD G = -838.066410 IRC => acetylene |
| 10.14469/hpc/6400 | R-glyceraldehyde 3 diol |
| 10.14469/hpc/7171 | vinyl iodide CCSD(T)/Def2-svp/SCRF=DCM G = -374.462443 =-450.133489 |
| 10.14469/hpc/10595 | TMS wB97XD/aug-cc-pvdz Acetonitrile |
| 10.14469/hpc/11101 | Perfluorododecahedrane, radical anion in CDCl3 at neutral geometry |
| 10.14469/hpc/6401 | R-glyceraldehyde 1 diol optrot 46.72 |
| 10.14469/hpc/8287 | Ar2S-CC-OPh 1,2 G = -1242.959748 |
| 10.14469/hpc/10481 | MEPHPY01 B3LYP+GD3BJ. DCM, Def2-TZVPP, fully asym, freq , saddle=0 G -1986.725277 |
| 10.14469/hpc/7347 | Willgerodt-Kindler TS5 Full + NH3 G = -1338.140286 |
| 10.14469/hpc/6402 | R-glyceraldehyde 2 diol optrot = -90.29 |
| 10.14469/hpc/10482 | Kemp + 2H2O, B3LYP+DG3BJ/Def2-TZVPPD/acetonitrile, GS = -588.004470 |
| 10.14469/hpc/10597 | 3: PhNHO-C TI CN app to N lp NHPh conformer G =-608.600542 NBO |
| 10.14469/hpc/10635 | C4O6 dioxetane form, G = -603.582951 |
| 10.14469/hpc/10641 | C2O4, dioxetane diketone TS G = -377.127212 DG = 12.4 IRC |
| 10.14469/hpc/7647 | test |
| 10.14469/hpc/10636 | C2O4, dioxetane diketone, G = -377.146950 |
| 10.14469/hpc/10891 | Oxetane dimer, isomer 1 TS, G = -840.862584, IRC |
| 10.14469/hpc/10637 | C3O6, D3h, Def2=-TZVPP, water G = -565.734591 |
| 10.14469/hpc/10642 | C3O6, D3h, Def2=-TZVPP, water ts G = -565.696377 DG = 24.0 IRC |
| 10.14469/hpc/8445 | PhICC + cyclopropylidene, G = -720.233073 |
| 10.14469/hpc/8125 | Me2S-CC 2nd stage wB97XD/Def2-TZVPPD SCRF=DCM, G =-1108.115085 (50.9 lower than TS1) IRC |
| 10.14469/hpc/10638 | C2O4, dioxetane diketone TS G = -377.127212 DG = 12.4 |
| 10.14469/hpc/10639 | C3O6, D3h, Def2=-TZVPP, water ts G = -565.696377 DG = 24.0 |
| 10.14469/hpc/11236 | H2 |
| 10.14469/hpc/7653 | Me3PCC wB97XD/Def2-SVPD SCRF=DCM G = -536.817504 |
| 10.14469/hpc/7654 | Me3P wB97XD/Def2-SVPD SCRF=DCM G = -460.793977 + -75.791993 = -536.58597 (DG = 145.3) |
| 10.14469/hpc/7954 | Spivey, hydroxylamine, TS with H2O O to N H G = -938.815365 |
| 10.14469/hpc/11237 | Cyclopropanone ylid + butadiene, Def2-TZVPP, DCM, TS guess(mix) biradical, Cs symmetry G = -347.732127 |
| 10.14469/hpc/1966 | ALOVOO |
| 10.14469/hpc/7655 | PhICC + 9,10-dihydroanthracene, 1,1-TS, Def2-SVPD guess(mix) TS IRC forward |
| 10.14469/hpc/11098 | Cyclopropyl solvolysis coupled to WH in water |
| 10.14469/hpc/1999 | 3,7 dipolar system, umpolung |
| 10.14469/hpc/2000 | glycine, water continuum, no explicit water |
| 10.14469/hpc/2005 | glycine, water continuum, 5 explicit water alt2 |
| 10.14469/hpc/2006 | glycine, water continuum, 5 explicit water alt |
| 10.14469/hpc/7656 | PhICC + 1,4-dihydrobenzene, 1,2 TS G = -838.085879 DG = 21.1 |
| 10.14469/hpc/7658 | F(-) + CCIPh, wB97XD/Def2-SVPD, SCRF=dichloromethane, IRC |
| 10.14469/hpc/10667 | NbF |
| 10.14469/hpc/10664 | H3VO |
| 10.14469/hpc/10665 | RhB |
| 10.14469/hpc/10666 | RuC |
| 10.14469/hpc/7661 | F(-) + CCIPh, 1,2-TS, wB97XD/Def2-SVPD, SCRF=dichloromethane, G = -704.895595 DG = 24.3 |
| 10.14469/hpc/7663 | CC-IPh + 2,6-di-t-butylphenoxy, 1,1-TS, Def2-SVPD E = -1225.8189, G = -1225.454636 rotamer |
| 10.14469/hpc/2058 | poiar precursor TS |
| 10.14469/hpc/8306 | Py-CC-OPh 1,1-substitution, Def2-TZVPPD, SCRF=DCM, G = -631.026556 |
| 10.14469/hpc/10090 | wfn |
| 10.14469/hpc/10091 | wfx |
| 10.14469/hpc/11252 | jo00879a006, RP 3-4 |
| 10.14469/hpc/7670 | PhICC + 9,10-dihydroanthracene, 1,2 Saddle=1, RHF IRC reverse |
| 10.14469/hpc/8310 | Ar2S-CC-OPh 1,1 G = -1242.955887 |
| 10.14469/hpc/11253 | proxyozone cycloreversion, TS, G = -323.504807 |
| 10.14469/hpc/11256 | water attack on carbonyl imine, TS Def2-TZVPP, G = -361.882199 |
| 10.14469/hpc/11259 | proxyozone cycloreversion, GS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, => 2H2O solvation on O, G = -1209.749860 |
| 10.14469/hpc/11264 | water attack on carbonyl imine, => liberation of hydroxylamine, 3H2O |
| 10.14469/hpc/12221 | cylindricine, NMR, Freq |
| 10.14469/hpc/2996 | C2 CASSCF(12,12) 6-311G(d,p) singlet pop=NO |
| 10.14469/hpc/7673 | PhICC+CCIPh-1,2 G = -1210.034333 stable |
| 10.14469/hpc/8313 | Py-CC-OPh 1,2-dimerisation, Def2-TZVPPD, SCRF=DCM, G = -631.024907 => -631.024878 |
| 10.14469/hpc/8468 | PhICC + cyclopropylidene IRC |
| 10.14469/hpc/7674 | PhICC+CCIPh-1,2 G = -1210.034333 guess(mix) |
| 10.14469/hpc/8469 | PhICC + cyclopropylidene Reactant G =-720.257849 |
| 10.14469/hpc/2066 | poiar precursor, triflate reactant |
| 10.14469/hpc/8470 | cyclopropylidene dimerisation, exo, G = -230.413639 |
| 10.14469/hpc/2082 | poiar precursor, triflate product |
| 10.14469/hpc/7374 | Willgerodt-Kindler TS9: G = IRC |
| 10.14469/hpc/11265 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, water attack on carbonyl imine, => liberation of hydroxylamine, 3H2O, G = -1171.683152 |
| 10.14469/hpc/2096 | poiar precursor, triflate product |
| 10.14469/hpc/2123 | poiar precursor, triflate TS |
| 10.14469/hpc/7680 | NH3 + CCIPh, 1,1-TS, Def2-SVPD/SCRF=DCM, G = -661.463026 |
| 10.14469/hpc/8149 | CC wB97XD/Def2-SVPD SCRF=DCM, G = -75.791996 |
| 10.14469/hpc/8314 | Cope amination IRC |
| 10.14469/hpc/11266 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, => 2H2O, water attack on carbonyl imine, G = -1209.729056 |
| 10.14469/hpc/3036 | c2 CASSCF(13,12) radical anion |
| 10.14469/hpc/3040 | c2 CASSCF(14,12) di-anion |
| 10.14469/hpc/3041 | N2 (2+) CASSCF(12,12) |
| 10.14469/hpc/3042 | CN(+) CASSCF(12,12) |
| 10.14469/hpc/3043 | CO (2+) CASSCF(12,12) |
| 10.14469/hpc/3044 | CN. CASSCF(13,12) |
| 10.14469/hpc/3045 | N2 (1+) CASSCF(13,12) |
| 10.14469/hpc/3119 | (t-butyl)3PF2 TS for F2 elimination |
| 10.14469/hpc/3072 | Be2 2+ |
| 10.14469/hpc/3084 | B2 Excited singlet exhibiting triple BB bond. |
| 10.14469/hpc/3085 | C2 (2+) excited singlet with ultra-short CC bond |
| 10.14469/hpc/3086 | Li2 (2-) triplet wiberg |
| 10.14469/hpc/3094 | Ca2 (2-) Wiberg |
| 10.14469/hpc/3103 | H2 capture, solvent |
| 10.14469/hpc/3105 | (t-butyl)3PF2 freq |
| 10.14469/hpc/3121 | A26.H2 => N+C-, H substituted, IRC, chloroform |
| 10.14469/hpc/3135 | TBUCBD01 triplet |
| 10.14469/hpc/3146 | dyotropic protonated O, ion pair TS3 , Def2-SVPD |
| 10.14469/hpc/3147 | dyotropic protonated O, ion pair TS3 , Def2-SVPD, CH2 => O |
| 10.14469/hpc/3167 | I. I7, D5h, Def2-QZVPPD, B3LYP |
| 10.14469/hpc/3168 | I.I5 D3h symmetry, Def2-QZVPPD |
| 10.14469/hpc/3169 | I.I3 C2v symmetry, Def2-QZVPPD |
| 10.14469/hpc/3170 | I. I7, D5h, Def2-QZVPPD, wB97XD |
| 10.14469/hpc/3171 | I.I1, Def2-QZVPPD |
| 10.14469/hpc/3173 | dyotropic protonated O, ion pair reactant , Def2-SVPD |
| 10.14469/hpc/8315 | Cope amination Ph |
| 10.14469/hpc/3202 | UWOHUK |
| 10.14469/hpc/3205 | Lidocaine HCl + H2O, ionic form |
| 10.14469/hpc/3208 | Lidocaine HCl + H2O, ionic form, iso1 |
| 10.14469/hpc/3209 | Lidocaine HCl + H2O, base form with methyl groups removed -1189.937957 |
| 10.14469/hpc/3214 | Lidocaine HCl + H2O, base form |
| 10.14469/hpc/3215 | Lidocaine HCl + H2O, ionic form, NH...Cl...HN -1268.549801 |
| 10.14469/hpc/3216 | Lidocaine HCl + H2O, ionic form with methyl groups removed -1189.958093 |
| 10.14469/hpc/3219 | SeMe6 wfn |
| 10.14469/hpc/3220 | SeMe6 Wiberg |
| 10.14469/hpc/3223 | SeMe5(SiH3)1 Wiberg |
| 10.14469/hpc/3224 | SeMe4(SiH3)2 Wiberg |
| 10.14469/hpc/3225 | SeMe3(SiH3)3 Wiberg |
| 10.14469/hpc/3227 | SeMe2(SiH3)4 Wiberg |
| 10.14469/hpc/3228 | SeMe(SiH3)5 Wiberg |
| 10.14469/hpc/3229 | Lidocaine HCl + H2O, ionic form, NH...Cl...HN, iso water, -1268.548567 |
| 10.14469/hpc/3230 | Lidocaine HCl + H2O, ionic form with methyl groups removed, NH...Cl...HN, iso water, -1189.958634 |
| 10.14469/hpc/3231 | Se(SiH3)6 Wiberg |
| 10.14469/hpc/3232 | Se(SiH3)6 WFN |
| 10.14469/hpc/3233 | PoMe6 NBO DZP |
| 10.14469/hpc/3234 | PoMe6 NBO Def2-SVPD PP |
| 10.14469/hpc/3239 | CH4 (2-) WFN 6-311++G(d,p) |
| 10.14469/hpc/3243 | FMe3 Wiberg as a TS? |
| 10.14469/hpc/3244 | Lidocaine HCl + H2O, base form with methyl groups removed, -1189.942124 |
| 10.14469/hpc/3245 | FMe3 as a TS NBO |
| 10.14469/hpc/3246 | ClF3 wiberg |
| 10.14469/hpc/3257 | ClMe5 WFN 6-311++(2d,2p) WFN |
| 10.14469/hpc/3258 | 5-N 5-coordinate N + freq + NMR + Wiberg NBO |
| 10.14469/hpc/3259 | Hexacoordinate carbon as dication, Wiberg bond index = 3.9588 |
| 10.14469/hpc/3260 | Hexacoordinate silicon as dication, Wiberg bond index = 3.2475 |
| 10.14469/hpc/3262 | Lidocaine HCl + H2O, no methyl base form with HF and water rotated |
| 10.14469/hpc/3263 | Lidocaine HCl + H2O, base form with HF and water rotated |
| 10.14469/hpc/3264 | Lidocaine HCl + H2O, no methyl ionic form with HF |
| 10.14469/hpc/3265 | NH4 radical, + water solvent |
| 10.14469/hpc/3266 | Lidocaine HCl + H2O, base form -1268.534072 |
| 10.14469/hpc/3267 | Lidocaine HCl + H2O, ionic form with HF |
| 10.14469/hpc/3269 | ClMe3 (2+) Wiberg |
| 10.14469/hpc/3270 | ClMe3 (2+) WFN |
| 10.14469/hpc/3271 | ClMe5 (2+) Wiberg C3h |
| 10.14469/hpc/3272 | ClMe5 (2+) WFN |
| 10.14469/hpc/3273 | ClMe5 (2+) Wiberg C3h Def2-TZVPP |
| 10.14469/hpc/3275 | HF (2-) |
| 10.14469/hpc/3276 | ClMe5 (2+) WFN C3h Def2-TZVPP |
| 10.14469/hpc/3278 | xClMe3 WFN, 6-311++G(3d,3p) |
| 10.14469/hpc/3282 | ClMe5 WFN Def2-TZVPP |
| 10.14469/hpc/3294 | F2, Def2-TZVPPD, WFN |
| 10.14469/hpc/3295 | F2 CASSCF(10,10) pop=NO WFN |
| 10.14469/hpc/3296 | ClMe3 CASSCF(8,8) WFN Def2-TZVPP |
| 10.14469/hpc/3297 | ClMe3 CASSCF(12,12) WFN Def2-TZVPP |
| 10.14469/hpc/3298 | ClMe3 CASSCF(6,6) WFN Def2-TZVPP |
| 10.14469/hpc/3299 | ClMe3 CASSCF(10,10) WFN Def2-TZVPP |
| 10.14469/hpc/3300 | ClF3 Def2-TZVPP WFN |
| 10.14469/hpc/3302 | ClMe5 CASSCF(12,12) WFN Def2-TZVPP |
| 10.14469/hpc/3310 | F2 CASSCF(14,14) pop=NO WFN |
| 10.14469/hpc/3311 | F2, Def2-TZVPPD, WFN, does water increase the charge separation? |
| 10.14469/hpc/3320 | SMe6 Def2-TZVPP Wiberg |
| 10.14469/hpc/3321 | SMe6 Def2-TZVPP WFN |
| 10.14469/hpc/3323 | S(CF2)3 Wiberg |
| 10.14469/hpc/3328 | S(CH2)2CF2 Wiberg |
| 10.14469/hpc/3329 | S(CF)2 WFN |
| 10.14469/hpc/3332 | HCSCH Wiberg |
| 10.14469/hpc/3337 | HCCCH Wiberg |
| 10.14469/hpc/3340 | HCCCH CASSCF(14,14) |
| 10.14469/hpc/3343 | PMe5 WFN Def2-TZVPP |
| 10.14469/hpc/3345 | PMe5, C4v |
| 10.14469/hpc/3354 | CLi6, Def2-QZVPPD |
| 10.14469/hpc/3361 | SiLi6 Def2-TZVPP WFN |
| 10.14469/hpc/3362 | SiLi6 Def2-TZVPP Wiberg |
| 10.14469/hpc/3377 | HF (-) WFN |
| 10.14469/hpc/3382 | Be2 (2-) WFN excited singlet, Def2-TZVPP |
| 10.14469/hpc/3383 | Li22- triplet Def2-TZVPPD WFN |
| 10.14469/hpc/7681 | NH3 + CCIPh, 1,2-TS, Def2-SVPD/SCRF=DCM, G = -661.481807 |
| 10.14469/hpc/3387 | NSN WFN Def2-TZVPP |
| 10.14469/hpc/3389 | BSB WFN |
| 10.14469/hpc/3390 | HBSBH (2-) |
| 10.14469/hpc/3391 | HNSNH (2+) WFN |
| 10.14469/hpc/3408 | OH4 neutral |
| 10.14469/hpc/3414 | NAYWOZ wfn |
| 10.14469/hpc/3415 | H3S-F, neutral Def2-TZVPP no water NBO |
| 10.14469/hpc/8316 | Cope amination Ph IRC |
| 10.14469/hpc/3449 | CrMe6, WFN |
| 10.14469/hpc/7682 | NH3 + CCIPh, Reactant, Def2-SVPD/SCRF=DCM G = -661.515175 |
| 10.14469/hpc/3469 | Hexamethyl tungsten Def2-TZVPPD WFX |
| 10.14469/hpc/3472 | SH4. Def2-QZVPPD, NBO |
| 10.14469/hpc/3473 | SeH4. Def2-QZVPPD, NBO |
| 10.14469/hpc/3474 | TeH4. Def2-QZVPPD, NBO |
| 10.14469/hpc/3485 | Ozone, Def2-TZVPP WFN CASSCF(14,14) |
| 10.14469/hpc/3486 | Ozone, Def2-TZVPP WFN |
| 10.14469/hpc/4004 | Superbase, syn -593.712592 |
| 10.14469/hpc/4003 | Superbase, anti -593.709454 |
| 10.14469/hpc/3763 | SCl6 Def2-TZVPP NBO 2- |
| 10.14469/hpc/3845 | Molecule of the year: triazolium cation as Lewis acceptor |
| 10.14469/hpc/4118 | test of script |
| 10.14469/hpc/7383 | PBTL RSSR DMF alt G = -3172.385893 DG = 5.1 |
| 10.14469/hpc/4167 | test of script |
| 10.14469/hpc/4168 | test of script |
| 10.14469/hpc/7384 | Willgerodt-Kindler TS9: G = -1338.141317 |
| 10.14469/hpc/4542 | methane, test for Gibbs energy |
| 10.14469/hpc/4543 | Methane, test for Gibbs energy, pqchem |
| 10.14469/hpc/4544 | Methane, test for Gibbs energy, pqchem |
| 10.14469/hpc/4545 | Methane, test for Gibbs energy, pqchem |
| 10.14469/hpc/4547 | Methane, test for Gibbs energy, ax4 |
| 10.14469/hpc/4591 | The White City TS2 with extra amine and acid as PT agent -649.713027 IRC |
| 10.14469/hpc/4608 | The White City TS1 with extra amine -649.702436 => Product of IRC = TI1 -649.709938 |
| 10.14469/hpc/4601 | The White City TS, isomer 1, acid as PT agent with passive amine -649.894536642 |
| 10.14469/hpc/4602 | The White City TS, isomer 2, acid as PT agent with passive amine -649.894320786 |
| 10.14469/hpc/4603 | The White City TS, isomer 4, acid as PT agent with passive amine -649.893639083 |
| 10.14469/hpc/4604 | The White City TS, isomer 5, acid as PT agent with passive amine -649.900629808 |
| 10.14469/hpc/4605 | The White City TS1 with extra amine IRC |
| 10.14469/hpc/4612 | The White City Reactants , ionized, Def2-TZVPPD -649.833372 |
| 10.14469/hpc/4615 | The White City TS1 with extra amine -649.702436 => Product of IRC = TI1 |
| 10.14469/hpc/4620 | OC: 4a NMR FREQ |
| 10.14469/hpc/4621 | OC: 4b NMR FREQ |
| 10.14469/hpc/4622 | OC: 4c NMR FREQ |
| 10.14469/hpc/4623 | OC: 4d NMR FREQ -910.724777 |
| 10.14469/hpc/4624 | Methane, datacite test |
| 10.14469/hpc/4626 | OC: Reactant , Me (trans to aldehyde) -1584.123635 |
| 10.14469/hpc/4629 | OC: TS2 freq T=273 -1544.767308 IRC |
| 10.14469/hpc/4631 | OC: TI1 -1544.804799 |
| 10.14469/hpc/4634 | OC: Reactant, converted to carbene + HCl, the latter on prolinol -1544.837783 => -1544.839661 |
| 10.14469/hpc/4636 | OC: TS2 C-Cl cleavage to form carbene -1544.734507 |
| 10.14469/hpc/4646 | OC: TS1 proton removal from benzyl chloride by di-isopropylamine -1837.150502 = 15.2 IRC |
| 10.14469/hpc/4654 | OC: 4a NMR(spinspin,mixed) def2-tzvpp |
| 10.14469/hpc/4663 | OC: TS4, cyclopropyl C-C bond formation in the presence of di-isopropyl amine -1837.175350 |
| 10.14469/hpc/4690 | OC: TS3, C-C bond formation with di-isopropyl amine present Cl-R,R, =C-Cl -1876.472939 |
| 10.14469/hpc/4665 | OC: Reactant for TS3, C-C bond formation with di-isopropyl amine present Cl-S,R, =C-Cl -1876.487209 |
| 10.14469/hpc/4666 | OC: TS3, C-C bond formation with di-isopropyl amine present Cl-R,S, =C-Cl -1876.465914 |
| 10.14469/hpc/4668 | OC: TS3, C-C bond formation with di-isopropyl amine present Cl-S,S, =C-Cl -1876.456472 |
| 10.14469/hpc/4676 | OC: 4a def2-tzvpp, aldehyde, NO2 conformer -910.859908 n-heptyl nstates=150 |
| 10.14469/hpc/4679 | OC: 4a def2-tzvpp, aldehyde, NO2 conformer -910.859908 n-heptyl VCD |
| 10.14469/hpc/4680 | OC: 4a def2-tzvpp, aldehyde, conformer -910.860299 n-heptyl VCD |
| 10.14469/hpc/4685 | OC: 4a def2-tzvpp, NO2 conformer -910.860816 n-heptyl VCD |
| 10.14469/hpc/4723 | Fluoridation, TS using O 6-311_G(d,p) TMS replacing 2,6-DIP -1450.361633 |
| 10.14469/hpc/4719 | Fluoridation, TS using O 6-311_G(d,p) NICS(1) |
| 10.14469/hpc/4697 | OC: Reactant, C-C bond formation with di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2861.855629 |
| 10.14469/hpc/4698 | OC: Reactant, C-C bond formation with di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2861.856192 |
| 10.14469/hpc/4702 | OC: Reactant, part 4 -231.254537 |
| 10.14469/hpc/4703 | OC: Reactant, part 3 -1140.316904 |
| 10.14469/hpc/4709 | Fluoridation, reactant using O Def2-TZVPPD -1566.962164 |
| 10.14469/hpc/4716 | Fluoridation, TS using O 6-311_G(d,p) -1566.740543 =23.0 |
| 10.14469/hpc/4720 | Fluoridation, reactant using O Def2-TZVPPD -1566.962164, no symmetry => -1566.964823 |
| 10.14469/hpc/4726 | Fluoridation, reactant using O 6-311_G(d,p), TMS replacing 2,6-DIP -1450.400506 |
| 10.14469/hpc/4727 | OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-S,R-S-prolinol =C-Cl -2861.847837 => 1R2S3S freq |
| 10.14469/hpc/4928 | TBUCBD01 CBD itself, D2h 2d Def2-TZVPP triplet rohf -154.659060 |
| 10.14469/hpc/4925 | TBUCBD01 triplet Def2-TZVPP D2d tetramethyl -311.965544 = 9.7 |
| 10.14469/hpc/4926 | TBUCBD01 triplet Def2-TZVPP D2d tetramethyl uhf -311.968074 = 8.1 |
| 10.14469/hpc/4929 | TBUCBD01 CBD itself, D2h 2d Def2-TZVPP triplet uhf -154.653397 |
| 10.14469/hpc/4965 | Methane, test of Gibbs |
| 10.14469/hpc/4980 | https://search.datacite.org/works?query=media.media_type:chemical/x-mnpub* |
| 10.14469/hpc/11285 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 3H2O solvating oxygen, G = -1286.149968 |
| 10.14469/hpc/11268 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, => 2H2O, water attack on carbonyl imine, G = -1209.729062 |
| 10.14469/hpc/11271 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 2H2O solvating oxygen, G = -1209.712007, 2 -ve DG = 24.5 |
| 10.14469/hpc/11272 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 3H2O solvating oxygen, G = -1286.148771 (2 -ve) DG = 22.9 |
| 10.14469/hpc/11273 | proxyozone cycloreversion, GS, N-Ar, m-CF3, m-NO2, Def2-TZVPP, => 3H2O solvation on O,N iso, G = -1286.185295 1 -ve |
| 10.14469/hpc/11125 | Two octafluorocubanes dimer, C2h symmetry, E = -2204.37243902, DE = 8.9, G = -2204.290631 |
| 10.14469/hpc/11110 | Periodododecahedrane, neutral |
| 10.14469/hpc/11153 | Periodododecahedrane, neutral Def2-TZVPP, 2I2 extruded |
| 10.14469/hpc/11100 | Perfluorododecahedrane, neutral in CDCl3 at optimized geometry |
| 10.14469/hpc/11156 | perchlorododecahedrane, Def2-TZVPPD, Ih symmetry, in CDCl3 at optimized geometry |
| 10.14469/hpc/11166 | Trithiapropellane, G = -1270.665903 |
| 10.14469/hpc/11126 | One octafluorocubane, E = -1102.17914781, 2E = -2,204.358296, G =-1102.146034 2G = -2,204.292068 DG = 0.9 |
| 10.14469/hpc/11157 | perchlorododecahedrane, Def2-TZVPPD, Ih symmetry, radical anion, in CDCl3 at neutral geometry |
| 10.14469/hpc/11137 | One octafluorocubane, MP2, Def2-TZVPP 2E = -2,203.607698, 2H = -2,203.441504, 2G = -2,203.539794 |
| 10.14469/hpc/11138 | One octafluorocubane, MP2, Def2-TZVPP 2E = -2,203.607698, 2H = -2,203.441504, 2G = -2,203.539794 |
| 10.14469/hpc/11127 | One octafluorocubane, Def2-TZVPP, gas phase, E = -1103.47773760, 2E = -2,206.955475, G = -1103.441912, 2G = -2,206.883824 |
| 10.14469/hpc/11274 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 2H2O solvating oxygen, G = -1209.711607 DG = 24.7 |
| 10.14469/hpc/11168 | Perfluorododecahedrane, radical anion in CDCl3 at optimized geometry |
| 10.14469/hpc/11161 | trioxapropellane |
| 10.14469/hpc/11162 | trioxapropellane dissociation to CO + CO2 |
| 10.14469/hpc/11139 | One octafluorocubane, MP2, Def2-TZVPP 2E = -2,203.607698, 2H = -2,203.441504, 2G = -2,203.539794 |
| 10.14469/hpc/11169 | octafluorocubane Def2-TZVPPD radical anion optimized geometry |
| 10.14469/hpc/11163 | trioxapropellane, TS to CO2 + CO, IRC |
| 10.14469/hpc/11140 | One octafluorocubane, MP2, Def2-TZVPP 2E = -2,203.607698, 2H = -2,203.441504, 2G = -2,203.539794 |
| 10.14469/hpc/11170 | octafluorocubane Def2-TZVPPD neutral at radical anion optimized geometry |
| 10.14469/hpc/11171 | perchlorododecahedrane, Def2-TZVPPD, Ih symmetry, radical anion, in CDCl3 at optimized geometry |
| 10.14469/hpc/11141 | One octafluorocubane, MP2, Def2-TZVPP 2E = -2,203.607698, 2H = -2,203.441504, 2G = -2,203.539794 |
| 10.14469/hpc/11164 | trioxapropellane, TS to CO2 + CO TS1 (not TS2) |
| 10.14469/hpc/11142 | One octafluorocubane, MP2, Def2-TZVPP 2E = -2,203.607698, 2H = -2,203.441504, 2G = -2,203.539794 |
| 10.14469/hpc/11165 | trioxapropellane, TS to CO2 + CO, TS1, IRC |
| 10.14469/hpc/11279 | proxyozone cycloreversion, TS, N-Ar, m-CF3, m-NO2, Def2-TZVPP guess(mix) => 2H2O solvating oxygen, G = -1209.712007, 2 -ve => -1209.708709 |
| 10.14469/hpc/11144 | VAJHAP, candidate for largest angle at 4-coordinate carbon, 164 (54.5 deviant from tetrahedral), C2 => yne to open angle |
| 10.14469/hpc/12436 | 1,3,5-tri-tert-butyl-1,3,5-triazinane-2,4,6-trione, Cs symmetry, G = -977.976478 |
| 10.14469/hpc/12438 | 1,3,5-tri-tert-butyl-1,3,5-triazinane-2,4,6-trione, Cs symmetry saddle=3 |
| 10.14469/hpc/12447 | 1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione, Cs symmetry NBO |
| 10.14469/hpc/13062 | TMS wB97XD/aug-cc-pvdz TFE |
| 10.14469/hpc/12025 | Methane |
| 10.14469/hpc/12901 | oxyhemocyanin, Def2-TZVPP di-cation |
| 10.14469/hpc/13104 | UTETEU as an internal salt model for hemocyanin, wB97XD/Def2-TZVPP, triplet, Ci with Cu flat, O-O= 1.483, E = -6251.9907, TD |
| 10.14469/hpc/13599 | Wilkinson catalyst dimer, C2v, G = -2513.241765 (-1,679.3760665) |
| 10.14469/hpc/12519 | LiCl aromatic, amide trimer |
| 10.14469/hpc/12520 | LiCl aromatic, amide trimer, water |
| 10.14469/hpc/12523 | NaCl aromatic, amide trimer |
| 10.14469/hpc/12524 | KCl aromatic, amide trimer |
| 10.14469/hpc/12521 | LiCl aromatic, amide trimer NICS NICS(0) -2.8099 NICS(1) -6.8533 |
| 10.14469/hpc/12522 | LiCl aromatic, amide trimer, water, NICS(1) - 1.3691 |
| 10.14469/hpc/12525 | Amide trimer, no salt present |
| 10.14469/hpc/12539 | UTETEU as O2 triplet only, G = -150.351051 |
| 10.14469/hpc/12544 | Planar COT |
| 10.14469/hpc/12545 | Planar COT, IRC |
| 10.14469/hpc/12543 | Planar COT |
| 10.14469/hpc/13408 | test |
| 10.14469/hpc/13409 | test |
| 10.14469/hpc/13491 | SAXITB7-1-9-1-10-2-1-0-19-2-21-1, wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.430643 ==> -1075.430976 |
| 10.14469/hpc/13492 | SAXITB7-1-9-1-10-1-1-1-21-1, G = wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, ==> |
| 10.14469/hpc/13482 | SAXITB 7-1-9-0-10-2-1-0-21-2 wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.432967 |
| 10.14469/hpc/13485 | SAXITB 7-0-9-1-10-2-1-0-21-2 wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.432419 |
| 10.14469/hpc/13487 | SAXITB 7-0-9-1-10-1-1-1-21-2 wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.436445 ==> -1075.437231 |
| 10.14469/hpc/13490 | SAXITB7-0-9-1-10-2-1-1-21-1, wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.407226 |
| 10.14469/hpc/13486 | SAXITB 7-1-9-0-10-2-1-1-21-2 wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.437196 |
| 10.14469/hpc/13488 | SAXITB7-1-9-0-10-2-1-1-21-1, wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.411948 |
| 10.14469/hpc/13489 | SAXITB7-1-9-1-10-1-1-0-19-2-21-2, wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.400610 |
| 10.14469/hpc/13939 | Amaranth, tri-anion, enol form, G =-2822.944243 |
| 10.14469/hpc/13936 | QIXRRW (B-O bonds) |
| 10.14469/hpc/13938 | XOVZOY (O-B bonds) Def2-TZVPP water tri-anion, D3 symmetry NBO7 Wiberg |
| 10.14469/hpc/13718 | NBO7Read |
| 10.14469/hpc/13941 | Amaranth, tri-anion, keto form, G = -2822.956895 ==> Def2-TZVPP -2825.461355 |
| 10.14469/hpc/13934 | KBDCTB10 (O-B bonds) NBO7 C2-symmetry with acid dihedral frozen to crystal structure |
| 10.14469/hpc/13935 | KBDCTB10 (O-B bonds) NBO7 C2-symmetry with acid group rotated to form H-bond |
| 10.14469/hpc/13942 | Amaranth, tri-anion, enol form, G =-2822.944243 ==> Def2-TZVPP -2825.453510 |
| 10.14469/hpc/13940 | Amaranth, tri-anion, keto form, G = -2822.956895 |
| 10.14469/hpc/13943 | Amaranth, tri-anion, enol form, G =-2822.944243 ==> Def2-TZVPP rotamer -2825.457602, DG = 2.36 |
| 10.14469/hpc/13928 | KBDCTB10 (O-B bonds) NBO7 C2-symmetry Water to model crystal environment |