DOI: 10.14469/hpc/15023 Metadata

Created: 2025-03-03 10:57

Last modified: 2025-03-03 16:17

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-9-3.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-9-3.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	131MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	10KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	226MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14978	Catalytic amidation : Original cyclic boroxine mechanism

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/15024	IRC Reverse

Subject Keywords

Keyword	Value
inchi	InChI=1S/C33H27B2Cl2NO5.H2O/c36-30-22-12-10-20-28(30)34(41-32(26-16-6-2-7-17-26)38-24-25-14-4-1-5-15-25)43-35(40,29-21-11-13-23-31(29)37)42-33(39)27-18-8-3-9-19-27;/h1-23,38,40H,24H2;1H2
inchi	InChI=1S/C33H27B2Cl2NO5.H2O/c36-30-22-12-10-20-28(30)34-41-33(27-18-8-3-9-19-27,38-24-25-14-4-1-5-15-25)42-35(43-34,29-21-11-13-23-31(29)37)40-32(39)26-16-6-2-7-17-26;/h1-23,38,42H,24H2;1H2/t33-;/m1./s1
inchi	InChI=1S/C33H27B2Cl2NO5.H2O/c36-30-22-12-10-20-28(30)34(41-32(26-16-6-2-7-17-26)38-24-25-14-4-1-5-15-25)43-35(40,29-21-11-13-23-31(29)37)42-33(39)27-18-8-3-9-19-27;/h1-23,38,40H,24H2;1H2
inchikey	LHBVOCZOUQHSFK-UHFFFAOYSA-N
inchikey	HTIZNJGHTXXSEI-MGDILKBHSA-N
inchikey	LHBVOCZOUQHSFK-UHFFFAOYSA-N

Edit