DOI: 10.14469/hpc/11110 Metadata

Created: 2022-09-04 13:21

Last modified: 2022-09-04 14:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
dodecahedrane-3 2.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
dodecahedrane-3 2.log	192KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	147MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C20I20/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-
inchi	InChI=1S/C20H12I20/c21-1-2(22)7-13-5(1)17-9(33-37(17)29-5)3(23)4(24)11(15(9,13)27-25-13)19(7,39(31-7)35-11)20-8(2)14-6(1)18(17)10(3,34-38(18)30-6)16(14,28-26-14)12(4,20)36-40(20)32-8/h25-36H/t1-,2+,3+,4-,5-,6+,7+,8-,9+,10-,11-,12+,13-,14+,15+,16-,17-,18+,19+,20-
inchi	InChI=1S/C20I20/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	ZUFOILMLVAZVMC-XXVPZYELSA-N
inchikey	FLCOHIVWZGLQLH-RKHCXVBQSA-N
inchikey	ZUFOILMLVAZVMC-XXVPZYELSA-N

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