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

Author: Henry Rzepa

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

DOIDescription
10.14469/hpc/9237 A Stereoselective Hydride Transfer Reaction With Contributions From Attractive Dispersion Force Control

Members

DOIDescription
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 ...DOIDescription
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

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