5: + Cl(-), Def2-TZVPP, G = -1235.005466
DOI: 10.14469/hpc/12734 Metadata
Created: 2023-06-27 13:29
Last modified: 2024-06-23 07:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
checkpoint-2-7.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
checkpoint-2-7.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint-2.fchk | 38MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Rawbinaryarray.baf | 67MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/14360 | Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1235.005466 |
inchi | InChI=1S/C20H21.Cl/c1-3-7-16(8-4-1)15-20(13-14-20)19(18-11-12-18)17-9-5-2-6-10-17;/h1-10,15,18-19H,11-14H2;/t19-;/m0./s1 |
inchi | InChI=1S/C20H21Cl/c1-3-7-16-14(5-1)18(13-9-10-13)20(11-12-20)19-15-6-2-4-8-17(15)23-21(22-16)24-19/h1-8,13,18H,9-12H2/t18-/m1/s1 |
inchi | InChI=1S/C20H21.Cl/c1-3-7-16(8-4-1)15-20(13-14-20)19(18-11-12-18)17-9-5-2-6-10-17;/h1-10,15,18-19H,11-14H2;/t19-;/m0./s1 |
inchikey | NPAZGHZPPLSNAT-GOSISDBHSA-N |
inchikey | DRTIOOGNIRLUHF-FYZYNONXSA-N |