Ionic CCSD, G = -752.691926, DG 19.7 compared to Neutral isomer, DG 29.6 vs Neutral supermolecule
DOI: 10.14469/hpc/10698 Metadata
Created: 2022-07-24 14:47
Last modified: 2022-09-24 09:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ionic-ccsd.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| ionic-ccsd.log | 753KB | chemical/x-gaussian-log | Gaussian log file, geometry optimisation. |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file for geometry optimisation |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| ionic-ccsd-752.691926.log | 6MB | chemical/x-gaussian-log | Gaussian log file, Frequency calculation |
| neutral-ccsd--752.644688.log | 6MB | chemical/x-gaussian-log | Neutral fragments as supermolecule -752.644688 |
| checkpoint-ionic.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file for frequency calculation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10513 | Project Amide. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/10694 | Neutral B-O-B fragment, CCSD/Def2-SVpp, G = -468.160801, total = -752.660461 |
| References | 10.14469/hpc/10695 | Neutral acid fragment, CCSD/Def2-SVPP, G = -189.094367 |
| References | 10.14469/hpc/10696 | Neutral amine fragment, CCSD/Def2-SVPP, G = -95.405293 |
| References | 10.14469/hpc/11203 | B3LYP+GD3+BJ/Def2-TZVPP, DCM, Neutral acid fragment, G = -189.847869 |
| References | 10.14469/hpc/11204 | B3LYP+GD3+BJ/Def2-TZVPP, DCM, Neutral amine fragment, G = -95.871543 |
| References | 10.14469/hpc/11207 | B3LYP+GD3+BJ/Def2-TZVPP, DCM, Neutral B-O-B fragment, G = -470.117285. Total = -755.836697 |
| References | 10.14469/hpc/11208 | B3LYP+GD3+BJ/Def2-TZVPP, Ionic form, DCM G = -755.850346 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -752.691926 |
| Gibbs_Energy | -752.644688 |
| inchi | InChI=1S/C4H9B2O6.CH6N/c1-5(9)12-6(2,10-3-7)11-4-8;1-2/h3-4,9H,1-2H3;1-2H3 |
| inchi | InChI=1S/C5H15B2NO6/c1-6(10)14-7(2,11-4-9)12-5-13-15-8-3/h4-5,10H,8H2,1-3H3 |
| inchikey | OHJJJNHOLOMVKK-UHFFFAOYSA-N |
| inchikey | VEHYXRMFWIWLIU-UHFFFAOYSA-N |
| inchikey | OHJJJNHOLOMVKK-UHFFFAOYSA-N |