DOI: 10.14469/hpc/333 Metadata

Created: 2016-03-19 19:39

Last modified: 2025-03-03 06:45

Author: Henry Rzepa

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/14914	test
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/14915	NO IRC
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/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/14904	Molecular shuttle, wB97XD/Def2-svp, E =2.718 -8175.38417
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/14907	test
10.14469/hpc/14908	test
10.14469/hpc/14909	test
10.14469/hpc/13939	Amaranth, tri-anion, enol form, G =-2822.944243
10.14469/hpc/13718	NBO7Read
10.14469/hpc/13941	Amaranth, tri-anion, keto form, G = -2822.956895 ==> Def2-TZVPP -2825.461355
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/14581	Calicheamicin, TS1, G = -1087.198187, DG = 83.6
10.14469/hpc/14614	FC for Bergman (CH2)4, CASSCF(8,8)
10.14469/hpc/14633	Bergman (CH2)4, CASSCF(16,16) Def2-svpp reactant E -384.279465
10.14469/hpc/14668	WUDBED, C2
10.14469/hpc/14665	tetra-t-butyl ethene
10.14469/hpc/14671	MAKVAZ
10.14469/hpc/14678	Calicheamicin, full system, reactant, wB97XD/Def2-svpp ==>crystal conformation -5768.775516, DG = 6.1 kcal/mol ==> 1,4-addition G = -5769.969429
10.14469/hpc/14680	Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model G = -5769.936462 (-5769.969429) DG = 20.7
10.14469/hpc/14666	YIXKOF, 1,2-di-t-butyl ethene
10.14469/hpc/14684	Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation DG = 38.6 (+44.7) ==> 1,4 addition model G = -5769.937746 <S**2>= 0.2421
10.14469/hpc/14676	Hexamethylethane dication, D3
10.14469/hpc/14672	WUDBED
10.14469/hpc/14677	Hexamethylethane radical cation, D3d 1 -ve FC
10.14469/hpc/14682	Calicheamicin, full system, reactant, wB97XD/Def2-svpp ==>crystal conformation -5768.775516, DG = 6.1 kcal/mol ==> 1,4-addition trans G = -5769.965210
10.14469/hpc/14669	SOZZUF
10.14469/hpc/14691	Calicheamicin, full system, Reactant , wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model + SH G = -6168.028733
10.14469/hpc/14683	guess(alter) short bond TS
10.14469/hpc/14685	Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model G = -5769.936462 (-5769.969429) IRC
10.14469/hpc/14667	TBUCBD22 as singlet
10.14469/hpc/14688	Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation DG = 38.6 (+44.7) ==> 1,4 addition model G = -5769.937746 <S**2>= 0.2421 IRC
10.14469/hpc/14692	Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model + SH G = -6167.979381 DG = 30.97
10.14469/hpc/14673	Hexamethylsilane radical cation
10.14469/hpc/14675	Hexamethylethane radical cation, D3
10.14469/hpc/14693	guess(alter) short bond TS Intra SH
10.14469/hpc/14912	test
10.14469/hpc/14686	Calicheamicin, full system, Reactant , wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model -5769.980424
10.14469/hpc/14687	Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation DG = 38.6 (+44.7) ==> 1,4 addition model G = -5769.937746 <S**2>= 0.2421 IRC
10.14469/hpc/14674	Hexamethylsilane dication
10.14469/hpc/14681	Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation -5768.713995 DG = 38.6 (+44.7) ==> 1,4 addition model trans -5771.1155
10.14469/hpc/14645	Bergman (CH2)4, CASSCF(6,6) Def2-tzvpp reactant, G = -384.435295
10.14469/hpc/14243	Formic acid wB97XD/Def2-TZVPP, ==> C(CF3)3, G = -1240.343588 ==> -1,316.780949
10.14469/hpc/14253	CO2 wB97XD/Def2-TZVPP, G =-188.614329
10.14469/hpc/14268	Fluoroformic acid wB97XD/Def2-TZVPP, ( -76.437361) G = -365.49338
10.14469/hpc/14270	Trihydroxycarbenium cation, C3h, G = -265.328089 DG = -41.8 (HIWQEJ, UYOYUD)
10.14469/hpc/14269	fluoromethanetriol G = -365.475292, DG = 11.3
10.14469/hpc/14255	Methane tetraol -341.437571 (-341.438228) S4
10.14469/hpc/14271	Cation from formic acid wB97XD/Def2-TZVPP, -188.824041 ( -76.437361) =>-265.261402
10.14469/hpc/14274	methylsulfonylmethanetriol, G = -929.377603, DG = 11.8
10.14469/hpc/14275	Mesyl formic acid wB97XD/Def2-TZVPP, -852.959122 (-76.437361) -929.396483
10.14469/hpc/14276	Diazonium formate, G = -298.364750 => -374.802111
10.14469/hpc/14242	COLRUT, CCSD/Def2-TZVPP, G = -265.775599, DG = 13.98
10.14469/hpc/14256	Methane tetraol -341.438228 (-341.489051) DG = 31.9
10.14469/hpc/14277	Diazonium methanetriol cation, G = -374.868121, DG = 41.4
10.14469/hpc/14307	IRUMEN
10.14469/hpc/14309	Copper nitride
10.14469/hpc/14310	KALGAJ Cu=N bond, G = -3198.756639
10.14469/hpc/14311	KALGAJ Cu=N bond Wiberg
10.14469/hpc/14928	TS6b, conrotation, cis, Def2-TZVPP, G = -5456.522164 IRC (C-Br step -5456.524428)
10.14469/hpc/14523	ClO2 CCSD(T)/Def2-TZVPP
10.14469/hpc/14524	ClO2 CASSCF(9,10)
10.14469/hpc/14525	ClO2 Wiberg
10.14469/hpc/14526	ClO2 CASSCF(5,6)
10.14469/hpc/14752	Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model Intra SS G = -5331.415820 DG = 27.6
10.14469/hpc/15022	test

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