MPV 1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, reactant perfluoro-t-butyl, G = -2605.305170
DOI: 10.14469/hpc/7976 Metadata
Created: 2021-03-03 14:49
Last modified: 2021-05-13 17:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 31MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 12KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -2605.305170 |
inchi | InChI=1S/C17H16F9O.C11H16O.2C4H8O.Li/c18-15(19,20)14(16(21,22)23,17(24,25)26)2-1-12(27)13-6-9-3-10(7-13)5-11(4-9)8-13;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h9-12H,3-8H2;7-10H,1-6H2;2*1-4H2;/q-1;;;;+1/t9-,10+,11-,12-,13-;8-,9+,10-,11-;;;/m1..../s1 |
inchi | InChI=1S/C17H16F9O.C11H16O.2C4H8O.Li/c18-15(19,20)14(16(21,22)23,17(24,25)26)2-1-12(27)13-6-9-3-10(7-13)5-11(4-9)8-13;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h9-12H,3-8H2;7-10H,1-6H2;2*1-4H2;/q2*-1;;;+2/t9-,10+,11-,12-,13-;8-,9+,10-,11-;;;/m1..../s1 |
inchi | InChI=1S/C17H16F9O.C11H16O.2C4H8O.Li/c18-15(19,20)14(16(21,22)23,17(24,25)26)2-1-12(27)13-6-9-3-10(7-13)5-11(4-9)8-13;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h9-12H,3-8H2;7-10H,1-6H2;2*1-4H2;/q-1;;;;+1/t9-,10+,11-,12-,13-;8-,9+,10-,11-;;;/m1..../s1 |
inchikey | LGMJNEJVZIUFSV-JKELIHHTSA-N |
inchikey | ORIJTHDQQDYXFS-JKELIHHTSA-N |