DOI: 10.14469/hpc/11153 Metadata

Created: 2022-09-12 06:43

Last modified: 2022-09-12 07:08

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 2-2-2-10.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
dodecahedrane-3 2-2-2-10.log	6MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	109MB	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/C20I16.2I2/c21-5-1-2-7(23)13(5,29)15(31)9(25)3-4-11(15,27)19(7,35)20(36)8(2,24)14(30)6(1,22)18(34,17(5,9)33)10(3,26)16(14,32)12(4,20)28;2*1-2/t5-,6+,7+,8-,9+,10-,11-,12+,13-,14+,15+,16-,17-,18+,19+,20-;;
inchi	InChI=1S/C20H12I20/c21-1-3(23)9-15-8(28-29-15)6(26)2(22)4(24)10-16-7(27-30-16,13(3)20-12(2,16)34-40(20,35-13)38(31-9)18(6,9)20)5(1,25)17(10)19-11(1,15)33-39(19,37(17)32-10)36-14(4,8)19/h27-36,39-40H/t1-,2+,3-,4+,5-,6+,7-,8+,9-,10+,11+,12-,13+,14-,15-,16+,17-,18+,19+,20-
inchi	InChI=1S/C20I16.2I2/c21-5-1-2-7(23)13(5,29)15(31)9(25)3-4-11(15,27)19(7,35)20(36)8(2,24)14(30)6(1,22)18(34,17(5,9)33)10(3,26)16(14,32)12(4,20)28;2*1-2/t5-,6+,7+,8-,9+,10-,11-,12+,13-,14+,15+,16-,17-,18+,19+,20-;;
inchikey	RPRPQKZGQNFRPZ-BYMHRHPISA-N
inchikey	KPTRSLNJAZRHMM-OMGZAHQGSA-N
inchikey	RPRPQKZGQNFRPZ-BYMHRHPISA-N

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