Mechanism of the Masamune-Bergman reaction. Part 4. Why is the DFT energy barrier too high?
DOI: 10.14469/hpc/14632 Metadata
Created: 2024-09-23 09:59
Last modified: 2024-11-03 14:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/14618 | Bergman (CH2)4, CASSCF(8,8) readfc Def2-TZVPP G =,-384.419402 |
| 10.14469/hpc/14616 | Bergman (CH2)4, CASSCF(8,8) Def2-svpp reactant G = -384.045287 |
| 10.14469/hpc/14619 | Bergman (CH2)4, CASSCF(8,8) Def2-TZVPP reactant G = -384.492258 |
| 10.14469/hpc/14617 | Bergman (CH2)4, CASSCF(8,8) Def2-SVPP, IRC |
| 10.14469/hpc/14620 | Bergman (CH2)4, CASSCF(14,14) Def2-SVPP, TS1, E =2.718 -384.1868757 |
| 10.14469/hpc/14622 | Bergman (CH2)4, CASSCF(14,14) Def2-svpp reactant E - -384.2300476 |
| 10.14469/hpc/14624 | Bergman (CH2)4, CASSCF(8,8), readfc Def2-TZVPP E = -384.56509 |
| 10.14469/hpc/14631 | Bergman (CH2)4, CASSCF(10,10) Def2-svpp TS1 E = -384.1535601, DE = 41.0 |
| 10.14469/hpc/14615 | Bergman (CH2)4, CASSCF(8,8) G = -383.976515, DG = 0.143339 HF=-384.119854 |
| 10.14469/hpc/14625 | Bergman (CH2)4, CASSCF(12,12) Def2-svpp TS1, E = -384.1782816, DE = 27.8 |
| 10.14469/hpc/14626 | Bergman (CH2)4, CASSCF(12,12) Def2-tzvpp, reactant E -384.66785 |
| 10.14469/hpc/14629 | Bergman (CH2)4, CASSCF(6,6) Def2-svpp, TS1 E = -384.078055 |
| 10.14469/hpc/14621 | Bergman (CH2)4, CASSCF(12,12) Def2-svpp reactant E = -384.2226312 |
| 10.14469/hpc/14628 | Bergman (CH2)4, CASSCF(6,6) Def2-svpp reactant E = -384.1306626 |
| 10.14469/hpc/14630 | Bergman (CH2)4, CASSCF(10,10) Def2-svpp reactant E = -384.2189325 |
| 10.14469/hpc/14613 | Bergman (CH2)4, CASSCF(8,8) readfc |
| 10.14469/hpc/14627 | Bergman (CH2)4, CASSCF(16,16) Def2-SVPP, TS1, E = -384.20704 DG =45.4 |
| 10.14469/hpc/14699 | Calicheamicin, full system, Reactant , wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model + Intra-SH G = -4933.408119 water -4933.457289 |
| 10.14469/hpc/14701 | Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model Intra S G = -4933.366384 DG = 26.19 water G = -4933.413865 DG = 27.2 |
| 10.14469/hpc/14698 | Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model Intra S G = -4933.366384 DG = 26.19 IRC |
| 10.14469/hpc/14700 | Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model Intra S G = -4933.366384 DG = 26.19 IRC |
| 10.14469/hpc/14696 | Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model Intra S G = -4933.366384, <S**2>= 0.266 |
| 10.14469/hpc/14697 | alicheamicin, full system, Reactant , wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model + Intra-SH G = -4933.408119 DG = 26.19 |
| 10.14469/hpc/14775 | Calicheamicin, full system, TS, wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model Intra SS G = -5331.418818 DG = 25.75 |
| 10.14469/hpc/14709 | Calicheamicin, full system, Reactant , wB97XD/Def2-svpp ==>crystal conformation ==> 1,4 addition model + Intra-SSH G -5331.459855 |