Computational data for transition state models for a Stereoselective Hydride Transfer Reaction with contributions from Attractive Dispersion Force Control
DOI: 10.14469/hpc/9238 Metadata
Created: 2021-10-08 08:58
Last modified: 2022-09-02 16:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Krzysztof Oliwa
Description
Gaussian 16 (Rev C.01) calculations.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9237 | A Stereoselective Hydride Transfer Reaction With Contributions From Attractive Dispersion Force Control |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/9869 | FAIR Table 1. Transition state models for Hydride Transfer Reactions With Contributions From Attractive Dispersion Force Control |
| 10.14469/hpc/9232 | (R,R)-TS1/A b3lyp/def2-svpp, three THF solvents TS g = -1944.885783 |
| 10.14469/hpc/9231 | Reactant b3lyp/Def2-svpp, three THF solvents G = -1944.895944 |
| 10.14469/hpc/9214 | (S,R)-TS4/D b3lyp/Def2-SVPP, three THF solvents G =-1944.888714 |
| 10.14469/hpc/9213 | (S,S)-TS3/C b3lyp/Def2-SVPP, three THF solvents TS G = -1944.885772 |
| 10.14469/hpc/9212 | (R,R)-TS1/C b3lyp/Def2-SVPP, three THF solvents TS G = -1944.886099 |
| 10.14469/hpc/9208 | (R,S)-TS2/B b3lyp/Def2-svppp, three THF solvents TS G = -1944.890149 |
| 10.14469/hpc/9205 | (R,S)-TS2/B, wB97XD/Def2-svpp, 2thf, G = -1712.047408 |
| 10.14469/hpc/9202 | (S,S)-TS3/C b3lyp/Def2-svpp, 2thf, G = -1712.698753 |
| 10.14469/hpc/9207 | (S,R)-TS4/D wB97XD/Def2-SVPP, two THF solvents G = -1712.047355 |
| 10.14469/hpc/9206 | (S,S)-TS 3/C wB97XD/Def2-SVPP, two THF solvents G = -1712.044042 |
| 10.14469/hpc/9204 | (R,R)-TS1/A wB97XD/Def2-svpp, two THF solvents G = -1712.044147 |
| 10.14469/hpc/7970 | Reactant b3lyp/Def2-svpp, two THF solvents, G = -1712.715051 |
| 10.14469/hpc/9203 | (S,R)-TS4/D, b3lyp/Def2-svpp, 2thf, G = -1712.702568 |
| 10.14469/hpc/9822 | Reactant b3lyp three THF solvents G = -1944.895944 => Def2-TZVPP G = -1947.181000 |
| 10.14469/hpc/9525 | TS1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1712.699326, => G = -1714.704028 => SVPP G = -1712.701415 |
| 10.14469/hpc/9421 | TS1, b3lyp+GD3BJ/Def2-TZVPP, SCRF=THF, ΔG = -1712.699326, => G = -1714.704028 |
| 10.14469/hpc/9526 | TS2 b3lyp three THF solvents TS G = -1944.890149 thf conformer => -1944.891033 |
| 10.14469/hpc/9723 | Product b3lyp/Def2-svpp, two THF solvents, G = -1712.715338 => Def2-TZVPP G = -1714.722124 |
| 10.14469/hpc/9867 | Product b3lyp three THF solvents Def2-SVPP, G = -1944.902225 |
| 10.14469/hpc/9721 | Product b3lyp/Def2-svpp, two THF solvents, G = -1712.715051 => Def2-TZVPP G = -1714.720495 |
| 10.14469/hpc/9520 | Product b3lyp/Def2-svpp, two THF solvents, G = -1712.715338 |
| 10.14469/hpc/9724 | TS2, b3lyp+GD3BJ/Def2-TZVPP G = -1714.704527 |
| 10.14469/hpc/9823 | TSB b3lyp three THF solvent, Def2-TZVPP ΔG = -1947.171251, Dispersion stabilisation -0.2689820447 |
| 10.14469/hpc/9553 | TS A b3lyp three THF solvents, Def2-TZVPP ΔG = -1947.166035 Dispersion stabilisation -0.2671552398 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/8174 | (R,R)-TS1/A, b3lyp/Def2-svpp, G = -1712.699326 |
| References | 10.14469/hpc/8184 | (R,S)-TS2/B, b3lyp/Def2-svpp, G = -1712.701830 |