MEPHPY01 B3LYP+GD3BJ. Def2-SVPP, DCM, saddle=0, G = -1984.460070
DOI: 10.14469/hpc/10409 Metadata
Created: 2022-05-04 16:07
Last modified: 2022-05-05 09:37
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| MEPHPY01-7-9.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| MEPHPY01-7-9.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 26MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 12KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10406 | 3-Methyl-5-phenylpyrazole: a crystallographic enigma? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1984.460070 |
| inchi | InChI=1S/4C10H10N2/c4*1-8-7-10(12-11-8)9-5-3-2-4-6-9/h4*2-7H,1H3,(H,11,12) |
| inchi | InChI=1S/C40H40N8/c1-29-25-37(33-17-9-5-10-18-33)45-41(29)49-42-30(2)26-38(34-19-11-6-12-20-34)46(42)51-44-32(4)28-40(36-23-15-8-16-24-36)48(44)52-47-39(27-31(3)43(47)50-45)35-21-13-7-14-22-35/h5-28H,1-4H3 |
| inchi | InChI=1S/4C10H10N2/c4*1-8-7-10(12-11-8)9-5-3-2-4-6-9/h4*2-7H,1H3,(H,11,12) |
| inchikey | DTKYFVBSLVJZHD-UHFFFAOYSA-N |
| inchikey | OHGHCMAUVPURFW-UHFFFAOYSA-N |