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
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
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 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 |