perchlorododecahedrane, Def2-TZVPPD, Ih symmetry, NMR freq
DOI: 10.14469/hpc/11190 Metadata
Created: 2022-09-21 20:02
Last modified: 2022-09-21 21:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
dodecahedrane-2-14-7-2.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
dodecahedrane-2-14-7-2.log | 409KB | chemical/x-gaussian-log | Gaussian log file |
dodecahedrane.fchk | 199MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -9966.007978 |
inchi | InChI=1S/C20Cl20/c21-1-2(22)5(25)7(27)3(1,23)9(29)10(30)4(1,24)8(28)6(2,26)12(32)11(5,31)17(37)13(7,33)15(9,35)19(39)16(10,36)14(8,34)18(12,38)20(17,19)40/t1-,2+,3-,4+,5+,6-,7-,8+,9+,10-,11-,12+,13+,14-,15-,16+,17+,18-,19+,20- |
inchikey | FSTDCIXMBQNTFP-XXVPZYELSA-N |