Geometries of proton transfers: modelled using total energy or free energy?

DOI: 10.14469/hpc/10368 Metadata

Created: 2022-04-16 16:36

Last modified: 2022-04-18 19:08

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian16 calculations at the B3LYP+GD3+BJ/Def2-TZVPP level

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Members

DOIDescription
10.14469/hpc/10355 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, water, OHN = 1.4913/1.0827
10.14469/hpc/10363 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, toluene OHN 1.0178/1.6385 => Water 1.0364/1.5696
10.14469/hpc/10373 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, water, TS for Proton transfer, IRC
10.14469/hpc/10372 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, toluene, ~TS for PT OHN 1.28514/1.19339
10.14469/hpc/10370 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, water, TS for Proton transfer
10.14469/hpc/10369 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, toluene OHN = 1.32245/1.16477 ==> freq
10.14469/hpc/10371 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, toluene OHN = 1.4913/1.0827 ==> PT G = -2893.382785
10.14469/hpc/10367 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, DCM, TS for Proton transfer
10.14469/hpc/10366 RAKQOJ, wB97XD/Def2-TZVPP, DCM, 1.4767/1.0844
10.14469/hpc/10365 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, water, OHN = 1.4913/1.0827 => gas phase
10.14469/hpc/10362 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, DCM, starting from OH (non polar) => 1.03091/1.58776
10.14469/hpc/10360 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, dibutyl ether 1.0213/1.6235
10.14469/hpc/10358 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, chloroform OHN: 1.4203/1.092
10.14469/hpc/10357 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, dichloromethane OHN 1.4566/1.09445
10.14469/hpc/10359 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, toluene OHN 1.0178/1.6385
10.14469/hpc/10356 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, OHN = 1.0006/1.7387
10.14469/hpc/10377 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, DCM, starting from OH (non polar) =>
10.14469/hpc/10376 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, chloroform, OHN
10.14469/hpc/10375 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, dibutylether , TS PT
10.14469/hpc/10378 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, toluene, TS for Proton transfer, IRC
10.14469/hpc/10379 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, toluene, OHN 1.3248/1.1635 G = -2893.379752
10.14469/hpc/10381 RAKQOJ, B3LYP+GD3+BJ/Def2-TZVPP, chloroform , TS

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