DOI: 10.14469/hpc/12578 Metadata

Created: 2023-05-23 17:27

Last modified: 2023-05-25 07:32

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
UTETEU-2-3-2-6.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
UTETEU-2-3-2-6.log	8MB	chemical/x-gaussian-log	Gaussian log file
UTETEU.fchk	105MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	22KB	chemical/x-cml	Optimised geometry
rawbinaryarray.baf	137MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/12584	Blue blood.

Subject Keywords

Keyword	Value
Gibbs_Energy	-6096.551136
inchi	InChI=1S/2C27H46BN6.2Cu/c2*1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;;/h2*13-21,28H,1-12H3;;/q2*-3;2*+3
inchi	InChI=1S/C54H92B2N12.2Cu/c1-31(2)41-21-39-37-27-69-73-53(17,18)49-25-45(35(9)10)67(61-49)56(68-46(36(11)12)26-50(62-68)54(19,20)74-70-28-37)64-42(32(3)4)22-40(58-64)38-29-71-75-51(13,14)47-23-43(33(5)6)65(59-47)55(63(41)57-39)66-44(34(7)8)24-48(60-66)52(15,16)76-72-30-38;;/h21-26,31-38,55-56H,27-30H2,1-20H3;;/q-6;2*+3
inchi	InChI=1S/2C27H46BN6.2Cu/c2*1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;;/h2*13-21,28H,1-12H3;;/q2*-3;2*+3
inchikey	OPGLFXISOCPHLB-UHFFFAOYSA-N
inchikey	VXVLJRLPVRTDQY-UHFFFAOYSA-N

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