braddock
DOI: 10.14469/hpc/344 Metadata
Created: 2016-03-30 10:23
Last modified: 2025-05-03 15:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Portal project
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/345 | trimethyloxonium + Br(-) TS Def2-TZVPPD IRC |
| 10.14469/hpc/400 | trimethyloxonium + MeOH TS Def2-TZVPPD |
| 10.14469/hpc/401 | trimethyloxonium + MeOH TS Def2-TZVPPD |
| 10.14469/hpc/402 | trimethyloxonium + MeOH TS Def2-TZVPPD |
| 10.14469/hpc/445 | t-butyl bromoallene epoxide, Chris TZVP acetone TS iso |
| 10.14469/hpc/485 | Oxonium cation from X-ray analogue |
| 10.14469/hpc/486 | protonated epoxide cation from X-ray analogue |
| 10.14469/hpc/635 | 9-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD |
| 10.14469/hpc/636 | 9-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD lower conformation |
| 10.14469/hpc/637 | Di-axial , ion pair isomerisation TS Def2-TZVPPD 104 |
| 10.14469/hpc/638 | concerted opening of protonated epoxide cation by methanol saddle=1 |
| 10.14469/hpc/640 | 12-epoxide product |
| 10.14469/hpc/649 | oxonium cation 12...Br x-ray conformation methanol TS |
| 10.14469/hpc/650 | trimethyloxonium + Br(-) TS Def2-TZVPPD |
| 10.14469/hpc/651 | epoxide starting material for ring opening |
| 10.14469/hpc/652 | x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, bottom face, NBO |
| 10.14469/hpc/654 | 9: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, bottom face |
| 10.14469/hpc/687 | 6: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face |
| 10.14469/hpc/688 | 12: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face |
| 10.14469/hpc/695 | 9: x-ray conformation methanol oxonium catio Def2-TZVPPD BF4 ion pair, top face |
| 10.14469/hpc/756 | 12: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face dipole moment only |
| 10.14469/hpc/1158 | 6-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD, reactant |
| 10.14469/hpc/1230 | 12: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face, product freq |
| 10.14469/hpc/1149 | oxonium cation 12...Br(-) x-ray conformation methanol TS Def2-TZVPPD, reactant |
| 10.14469/hpc/2426 | bromo-cyclopropanone ring opening with Br migration, IRC |
| 10.14469/hpc/2428 | cyclopropanone Br(OH) diol rearrangement |
| 10.14469/hpc/2438 | Bromoallene epoxide + HBr IRC |
| 10.14469/hpc/2209 | 12S-oxonium cation NBO |
| 10.14469/hpc/2425 | bromo-cyclopropanone + HBr ring opening with Br migration, IRC |
| 10.14469/hpc/2913 | Dyotropic ion-pair cation reaction 10.1021/acs.orglett.7b01621 IRC |
| 10.14469/hpc/2914 | Dyotropic ion-pair reaction 10.1021/acs.orglett.7b01621 IRC |
| 10.14469/hpc/2919 | Dyotropic ion-pair reaction 10.1021/acs.orglett.7b01621 IRC |
| 10.14469/hpc/2922 | Dyotropic ion-pair cation reaction 10.1021/acs.orglett.7b01621 IRC |
| 10.14469/hpc/2925 | Dyotropic ion-pair ion-pair reaction 10.1021/acs.orglett.7b01621 IRC |
| 10.14469/hpc/2990 | dyotropic protonated O, ion pair TS |
| 10.14469/hpc/2991 | Dyotropic protonated O, ion pair intermediate, including bridging methylene group |
| 10.14469/hpc/2995 | dyotropic protonated O, ion pair IRC |
| 10.14469/hpc/2997 | dyotropic protonated O, ion pair TS2 |
| 10.14469/hpc/3006 | Dyotropic protonated O, ion pair 6-ring product Def2-SVPP |
| 10.14469/hpc/3046 | Dyotropic protonated O, ion pair 5-ring product, Def2-TZVPPD |
| 10.14469/hpc/5776 | Bromoallene, reactant AgOAc complex anti TS G=-3218.668090 |
| 10.14469/hpc/5777 | Bromoallene, reactant AgOAc complex G=-3218.720984 |
| 10.14469/hpc/5795 | Bromoallene, Def2-SVPD AgOAc complex anti TS acetic acid solvent G=-3218.669892 |
| 10.14469/hpc/5796 | Bromoallene, AgOAc complex syn TS in acetic acid G=-3218.667565 |
| 10.14469/hpc/5798 | Def2-SVPD, Bromoallene + AgOAc complex, IRC |
| 10.14469/hpc/5816 | Bromoallene, Def2-SVPD 2AgOAc complex C-Br cleavage, acetic acid solvent G=-3593.972010 |
| 10.14469/hpc/10719 | Fluoro, chloro polysiphenol, Atropisomerisation Cl...F IRC step=15 |
| 10.14469/hpc/10806 | dibromo-bis(dimethylmethylene) atropisomerism in polysiphenol, TS iso, G = -6140.529505, DG = 34.5, IRC, phase=2,3,8,9 -ve |
| 10.14469/hpc/11248 | 4,5-dibromo-2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene, wB97XD/Def2-TZVPP, SCRF=chloroform, C2 symmetry optrot = -299@598 |
| 10.14469/hpc/14929 | Benzamide, wB97XD/Def2-TZVPP SCRF=DCM G = -400.888126 |
| 10.14469/hpc/9424 | TS C b3lyp => Def2-TZVPP G = -1714.700577 |
| 10.14469/hpc/9518 | TS1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1712.699326 new thf conformation? G = -1712.699765 |
| 10.14469/hpc/9519 | TS2, b3lyp+GD3BJ/ Def2-SVPP, SCRF=THF, new THF conformer G = -1712.702075 |
| 10.14469/hpc/9521 | Reactant wB97XD/Def2-svpp, two THF solvents, G = -1712.715051 |
| 10.14469/hpc/9522 | TS3, b3lyp+GD3BJ/ Def2-TZVPP, SCRF=THF, Δ G = -1714.700577 |
| 10.14469/hpc/9523 | Product wB97XD/Def2-svpp, two THF solvents, G = -1712.059348 |
| 10.14469/hpc/9539 | TS1 b3lyp three THF solvents TS G = -1944.886099 = > new conformer |
| 10.14469/hpc/11249 | 4,5-dibromo-2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene, wB97XD/Def2-TZVPP, SCRF=chloroform, C2 symmetry |
| 10.14469/hpc/10929 | 1,2-bis(3-bromo-4,5-dimethoxyphenyl)ethane, 5a, 1H |
| 10.14469/hpc/11250 | 4,5-dibromo-2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene, wB97XD/Def2-TZVPP, SCRF=chloroform |
| 10.14469/hpc/10928 | 1,2-bis(3-bromo-4,5-dimethoxyphenyl)ethane, 5a, 1H |
| 10.14469/hpc/11251 | 4,5-dibromo-2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene, wB97XD/Def2-TZVPP, SCRF=chloroform optrot = -163@589 |
| 10.14469/hpc/9868 | TS1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, G = -1712.701415 => wB97XD G = -1712.044231 |
| 10.14469/hpc/9871 | Product b3lyp/Def2-TZVPP G = -1714.722871 |
| 10.14469/hpc/9888 | Reactant B3LYP/Def2-tzvpp, two THF solvents, G = -1712.715051 ==> -1714.718155 |
| 10.14469/hpc/9901 | Product b3lyp three THF solvents Def2-TZVPP, G = -1947.187788 |
| 10.14469/hpc/9903 | Product, Def2-SVPP wB97XD -1712.059348 ==> |
| 10.14469/hpc/9902 | Product b3lyp/Def2-SVPP G = -1712.715338 => -1712.715968 |
| 10.14469/hpc/9423 | TS D b3lyp+GD3BJ, -1712.702568 Def2-TZVPP G = -1714.703926 |
| 10.14469/hpc/9934 | Pre-Reactant b3lyp/Def2-tzvpp, adamantyl aldehyde G = -504.078334 |
| 10.14469/hpc/9961 | Pre-Reactant b3lyp/Def2-svpp, three THF solvents without aldehyde G = -1441.414939 |
| 10.14469/hpc/9936 | Post Product b3lyp three THF solvents Def2-SVPP, adamantanylmethanol - ketone G = -1208.272987 |
| 10.14469/hpc/9935 | Post Product b3lyp three THF solvents Def2-SVPP, ketone, G = -736.634897 |
| 10.14469/hpc/9923 | Pre-Reactant b3lyp/Def2-svpp, adamantyl aldehyde G = -503.491809 |
| 10.14469/hpc/9937 | Post Product b3lyp three THF solvents Def2-TZVPP, ketone, G -737.498282 |
| 10.14469/hpc/9962 | Post Product b3lyp three THF solvents Def2-TZVPP, adamantanylmethanol - ketone removed G = -1209.700176 |
| 10.14469/hpc/9978 | Pre-Reactant b3lyp/Def2-tzvpp, three THF solvents without aldehyde G = -1443.120276 |
| 10.14469/hpc/9980 | Pre-Reactant b3lyp/Def2-tzvpp, three THF solvents without aldehyde |
| 10.14469/hpc/10044 | (R )-Adamantyldeuteriomethanol with 589nm conf 1, b3lyp/Def2-TZVPP G = -505.205182 |
| 10.14469/hpc/10045 | (R )-Adamantyldeuteriomethanol with 589nm conf0 b3lyp/Def2-TZVPP, G = -505.205435 |
| 10.14469/hpc/10046 | (R )-Adamantyldeuteriomethanol with 589nm, conf 2, B3LYP/Def2-TZVPP, G = -505.205592 |
| 10.14469/hpc/14930 | Cyclic bromonium ion, wB97XD/Def2-TZVPP SCRF=DCM, G = -2808.549976 Sum = -3,209.438102 |
| 10.14469/hpc/14931 | BromoBenzamide, wB97XD/Def2-TZVPP SCRF=DCM, G = -2974.467564, Sum = -5,783.01754 |
| 10.14469/hpc/14932 | BromoBenzamide + bromonium ion complex, wB97XD/Def2-TZVPP SCRF=DCM, G = -5783.039221 DG = -13.6 |
| 10.14469/hpc/14933 | Benzamide + bromonium ion complex, wB97XD/Def2-TZVPP SCRF=DCM, G = -3209.465256 DG = 17.0 |
| 10.14469/hpc/14315 | PENHIA |
| 10.14469/hpc/14316 | MAXDUK |
| 10.14469/hpc/14317 | PENHOG |
| 10.14469/hpc/14318 | VEQMIP |
| 10.14469/hpc/14319 | YEBGAP |
| 10.14469/hpc/14320 | Species 4 (triphenylsilanol) + amide 3a as 5-coordinate complex G = -1810.586802 |
| 10.14469/hpc/14321 | Species 4 (triphenylsilanol) + amide 3a as 5-coordinate complex as HCl complex, G = -2271.416578 |
| 10.14469/hpc/14322 | Triphenylsilanol + HCl, Temp=383.85 G = -1521.392769 ==>-2,271.483961 |
| 10.14469/hpc/14323 | Phenylacetic acid/p-Me-Benzylamine amide monomer, 3a, B3LYP+GD3BJ/Def2-TZVPP, Toluene, iso G =-750.091192 Temp=383.85 |
| 10.14469/hpc/14324 | Species 4 (triphenylsilanol) + amide 3a as 5-coordinate complex as HCl complex, G = -2271.451669 Temp=383.85 DG = +20.2 |
| 10.14469/hpc/14325 | Triphenylsilanol + HCl, water, Temp=383.85 G = -1521.397669 ==> -2,271.496129 |
| 10.14469/hpc/14326 | Phenylacetic acid/p-Me-Benzylamine amide monomer, 3a, B3LYP+GD3BJ/Def2-TZVPP, water, -2,271.496129 Temp=383.85 |
| 10.14469/hpc/14327 | Species 4 (triphenylsilanol) + amide 3a as 5-coordinate complex as HCl complex in water, Temp=383.85 G = -2271.468479 DG = 17.3 |
| 10.14469/hpc/15183 | Braddoc DMF complex |
| 10.14469/hpc/14330 | Triphenylsilanol + acetic acid in water, Temp=383.85 |
| 10.14469/hpc/14355 | Species 4 (triphenylsilanol) + amide 3a as 5-coordinate complex as Acetate anion complex in water, Temp=383.85 (G = -2039.771936) G = -2039.803472 DG = 19.8 |
| 10.14469/hpc/14331 | Species 4 (triphenylsilanol) + amide 3a as 5-coordinate complex as Acetate anion TS complex in water, Temp=383.85 G = -2039.772252 |