SingleB-oCl-OH-TS5
DOI: 10.14469/hpc/11989 Metadata
Created: 2022-12-07 11:19
Last modified: 2022-12-10 13:18
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
opt.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
opt.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 14MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 8KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/11924 | oClPhB(OH)2 single B catalyst |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -2034.833965 |
inchi | InChI=1S/C13H10BClO3.C7H9N.C7H6O2.H2O/c15-12-9-5-4-8-11(12)14(17)18-13(16)10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-9,17H;1-5H,6,8H2;1-5H,(H,8,9);1H2 |
inchi | InChI=1S/C27H28BClNO6/c1-4-12-20(13-5-1)24-30-38-29-27(37-24)19-11-10-18-23(27)28-31-25(21-14-6-2-7-15-21)32-40-36-41-34-26(33-39-35-28)22-16-8-3-9-17-22/h1-19,24,29-30,35H/t24-,27-/m1/s1 |
inchi | InChI=1S/C13H10BClO3.C7H9N.C7H6O2.H2O/c15-12-9-5-4-8-11(12)14(17)18-13(16)10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-9,17H;1-5H,6,8H2;1-5H,(H,8,9);1H2 |
inchikey | ZHZSPWOUCRSRNM-SHQCIBLASA-N |
inchikey | PIGXEKLDWWUNSN-UHFFFAOYSA-N |