DOI: 10.14469/hpc/2734 Metadata

Created: 2017-07-10 15:58

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	12KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	14MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	242MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	25KB	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
inchi	InChI=1S/C43H63F.C43H64/c1-37(2,3)28-19-29(38(4,5)6)23-34(22-28)43(44,35-24-30(39(7,8)9)20-31(25-35)40(10,11)12)36-26-32(41(13,14)15)21-33(27-36)42(16,17)18;1-38(2,3)31-19-28(20-32(25-31)39(4,5)6)37(29-21-33(40(7,8)9)26-34(22-29)41(10,11)12)30-23-35(42(13,14)15)27-36(24-30)43(16,17)18/h19-27H,1-18H3;19-27,37H,1-18H3
inchi	InChI=1S/C86H127F/c1-73(2,3)55-37-56(74(4,5)6)44-67(43-55)85(68-45-57(75(7,8)9)38-58(46-68)76(10,11)12,69-47-59(77(13,14)15)39-60(48-69)78(16,17)18)87-88-86(70-49-61(79(19,20)21)40-62(50-70)80(22,23)24,71-51-63(81(25,26)27)41-64(52-71)82(28,29)30)72-53-65(83(31,32)33)42-66(54-72)84(34,35)36/h37-54H,1-36H3
inchi	InChI=1S/C43H63F.C43H64/c1-37(2,3)28-19-29(38(4,5)6)23-34(22-28)43(44,35-24-30(39(7,8)9)20-31(25-35)40(10,11)12)36-26-32(41(13,14)15)21-33(27-36)42(16,17)18;1-38(2,3)31-19-28(20-32(25-31)39(4,5)6)37(29-21-33(40(7,8)9)26-34(22-29)41(10,11)12)30-23-35(42(13,14)15)27-36(24-30)43(16,17)18/h19-27H,1-18H3;19-27,37H,1-18H3
inchikey	QUGCOFWEFVSBAF-UHFFFAOYSA-N
inchikey	AJFRDSYQEGGFMT-UHFFFAOYSA-N
inchikey	QUGCOFWEFVSBAF-UHFFFAOYSA-N

Edit