Calicheamicin, TS1, model system, wB97XD/Def2-TZVPP, G = -1087.296090, DG = 42.5
DOI: 10.14469/hpc/14587 Metadata
Created: 2024-08-25 14:27
Last modified: 2024-09-09 10:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| epi-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| epi-2.log | 383KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 55MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 83MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14583 | Mechanism of the Masamune-Bergman reaction. Calicheamicin |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1087.296090 |
| inchi | InChI=1S/C17H15NO5/c1-3-11-14-12(19)8-6-4-5-7-9-17(11,22)10-13(20)15(14)18-16(21)23-2/h3-5,12,19,22H,10H2,1-2H3,(H,18,21)/b5-4-,11-3+/t12-,17-/m0/s1 |
| inchi | InChI=1S/C17H15NO5/c1-3-10-13-14(18-16(21)23-2)12(19)8-17(10,22)11-7-5-4-6-9(11)15(13)20/h3-5,15,20,22H,8H2,1-2H3,(H,18,21)/b10-3+/t15-,17-/m0/s1 |
| inchikey | VUBHQAMMTIHHKR-JCTDMHKASA-N |
| inchikey | XMWFFPNWSJTNAS-SWUBSYAYSA-N |