DOI: 10.14469/hpc/11887 Metadata

Created: 2022-11-17 08:57

Last modified: 2022-11-20 10:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-5-4-10.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-5-4-10.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	32MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	13KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/11700	Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

Keyword	Value
Gibbs_Energy	-3115.349544
inchi	InChI=1S/C34H34B2Cl2N2O4.C7H6O2/c1-41-36(31-22-12-14-24-33(31)38)43-34(29-19-9-4-10-20-29,39-25-27-15-5-2-6-16-27)42-35(44-36,30-21-11-13-23-32(30)37)40-26-28-17-7-3-8-18-28;8-7(9)6-4-2-1-3-5-6/h2-24H,25-26,39-40H2,1H3;1-5H,(H,8,9)/t34-;/m1./s1
inchi	InChI=1S/C41H40B2Cl2N2O6/c1-48-43(37-27-15-17-29-39(37)45)51-41(35-24-12-5-13-25-35)47(31-33-20-8-3-9-21-33)54-49-40(34-22-10-4-11-23-34)50-55-53(41)42(52-43,36-26-14-16-28-38(36)44)46-30-32-18-6-2-7-19-32/h2-29,47H,30-31,46H2,1H3/t41-/m0/s1
inchi	InChI=1S/C34H34B2Cl2N2O4.C7H6O2/c1-41-36(31-22-12-14-24-33(31)38)43-34(29-19-9-4-10-20-29,39-25-27-15-5-2-6-16-27)42-35(44-36,30-21-11-13-23-32(30)37)40-26-28-17-7-3-8-18-28;8-7(9)6-4-2-1-3-5-6/h2-24H,25-26,39-40H2,1H3;1-5H,(H,8,9)/t34-;/m1./s1
inchikey	OYLRYMKPENQOHF-RWYGWLOXSA-N
inchikey	OPNXWVZIXMEYNH-MDYNBEAQSA-N

Edit