Bergman (CH2)4, CASSCF(16,16) Def2-SVPP, TS1, E = -384.20704 DG =45.4
DOI: 10.14469/hpc/14627 Metadata
Created: 2024-09-21 14:12
Last modified: 2024-10-24 09:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| EHAJOM-9-2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| EHAJOM-9-2-2.log | 505KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14632 | Mechanism of the Masamune-Bergman reaction. Part 4. Why is the DFT energy barrier too high? |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C10H10/c1-2-4-6-8-10-9-7-5-3-1/h1-2H,7-10H2/b2-1- |
| inchi | InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2H,3-4,7-8H2 |
| inchikey | LDFSLPFPIOHMKJ-UHFFFAOYSA-N |
| inchikey | VYQSWAIOEVYAGK-UPHRSURJSA-N |
| inchikey | LDFSLPFPIOHMKJ-UHFFFAOYSA-N |