TS5, o-Cl-Ph-B(OH)2, two boron one amine TZVPP -2828.387051 rotamer 2 with two water, Def2-TZVPP TS G = -2904.851973 ==> -4,426.804082
DOI: 10.14469/hpc/12242 Metadata
Created: 2023-02-03 17:06
Last modified: 2025-03-02 16:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-14-4-3-7-2-4-12-3-2-2-4-3-5.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-14-4-3-7-2-4-12-3-2-2-4-3-5.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-14.fchk | 149MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 249MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2904.851973 |
| inchi | InChI=1S/C14H14NO.C12H9B2Cl2O3.C7H6O2.2H2O/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;15-11-7-3-1-5-9(11)13(17)19-14(18)10-6-2-4-8-12(10)16;8-7(9)6-4-2-1-3-5-6;;/h1-10H,11,15H2;1-8,17H;1-5H,(H,8,9);2*1H2 |
| inchikey | LESWMPCRFKZOJO-UHFFFAOYSA-N |