BOB cycle, 2,6-di-iPr-Ph-B and benzoic acid, IO@b3lyp+gd3bj, freq
DOI: 10.14469/hpc/10683 Metadata
Created: 2022-07-20 16:12
Last modified: 2022-07-21 08:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-4-4-4.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-4-4-4.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 285MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10513 | Project Amide. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2513.652291 |
| inchi | InChI=1S/C38H45B2O6.C8H9NO.CH6N/c1-25(2)31-21-15-22-32(26(3)4)35(31)39(43)46-40(44-37(41)29-17-11-9-12-18-29,45-38(42)30-19-13-10-14-20-30)36-33(27(5)6)23-16-24-34(36)28(7)8;1-9-8(10)7-5-3-2-4-6-7;1-2/h9-28,43H,1-8H3;2-6H,1H3,(H,9,10);1-2H3 |
| inchikey | HCUUZQYJBBNGJI-UHFFFAOYSA-N |