Endo_TS1_G16_CPCM_dichloromethane_def2qzvpp_v_01/CPCM, + dispersion correction, G = -823.651809
DOI: 10.14469/hpc/13263 Metadata
Created: 2023-09-13 10:25
Last modified: 2024-08-08 08:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Endo_TS1_G16_PCM_dichloromethane_def2qzvpp_v_01-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Endo_TS1_G16_PCM_dichloromethane_def2qzvpp_v_01-2.log | 537KB | chemical/x-gaussian-log | Gaussian log file |
| swern.fchk | 40MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 75MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| endo_dis_14_195.15.txt | 1KB | text/plain | Kinisot output |
| endo_dis_13_195.15.txt | 1KB | text/plain | Kinisot output |
| endo_dis_13_210.15.txt | 1KB | text/plain | Kinisot output |
| endo_dis_14_210.15.txt | 1KB | text/plain | Kinisot output |
| endo_dis_14_250.15.txt | 1KB | text/plain | Kinisot output |
| endo_dis_14_226.15.txt | 1KB | text/plain | Kinisot output |
| endo_dis_13_250.15.txt | 1KB | text/plain | Kinisot output |
| endo_dis_13_226.15.txt | 1KB | text/plain | Kinisot output |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13109 | Mechanism of the Swern oxidation: calculations at the Def2-QZVPP level |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13257 | exo-reactant |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -823.651809 |
| inchi | InChI=1S/C7H7O.C2H5S/c8-6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2;1H2,2H3 |
| inchi | InChI=1S/C9H12OS/c1-11-7-12-9(10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1 |
| inchi | InChI=1S/C7H7O.C2H5S/c8-6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2;1H2,2H3 |
| inchikey | WBHJKGALGKGKMM-SECBINFHSA-N |
| inchikey | FYDBOVZHGMIMCA-UHFFFAOYSA-N |
| KIE | 1H/2H |