C4, CCSD(T)/Def2-TZVPPD SCRF=DCM D2h, G = -151.544605 (linear) => Product -151.557978 D2h DG = -8.4
DOI: 10.14469/hpc/10226 Metadata
Created: 2022-03-11 19:38
Last modified: 2022-04-09 13:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
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Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C4-C2v.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| C4-C2v.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 351KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 726 | chemical/x-cml | Optimised geometry |
| bicyclo-C4_ir.svg | 97KB | image/svg+xml | Caculated IR spectrum |
| index.html | 285 | text/html | Root document V1 |
| C4-C2v-151.388958.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| C4-Td.fchk | 351KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| C4-TS1-151.519541-18.0.log | 1MB | chemical/x-gaussian-log | C4-TS1 G = -151.519541 DG = -18.0 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/10260 | Linear CCCC |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -151.557978 |
| Gibbs_Energy | -151.388958 |
| inchi | InChI=1S/C4/c1-3-2-4(1)3 |
| inchi | InChI=1S/C4/c1-2-3(1)4(1)2 |
| inchi | InChI=1S/C4/c1-3-2-4(1)3 |
| inchikey | BEMJFDKMIISOFB-UHFFFAOYSA-N |
| inchikey | ZYBLGOBVAZPCLV-UHFFFAOYSA-N |