DOI: 10.14469/hpc/6184 Metadata

Created: 2019-09-30 07:19

Last modified: 2019-10-02 10:22

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	643KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	141MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	7KB	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	-4139.459887
inchi	InChI=1S/C30F30/c31-1-2(32)4(34)6(36)8(38)10(40)12(42)14(44)16(46)18(48)20(50)22(52)24(54)26(56)28(58)30(60)29(59)27(57)25(55)23(53)21(51)19(49)17(47)15(45)13(43)11(41)9(39)7(37)5(35)3(1)33/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,9-7-,10-8+,11-9+,12-10+,13-11+,14-12+,15-13+,16-14+,17-15+,18-16+,19-17+,20-18+,21-19+,22-20+,23-21+,24-22-,25-23-,26-24-,27-25-,28-26-,29-27-,30-28-,30-29-
inchikey	OHGBGHMQSCNGAP-YVYKDMKASA-N

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