DOI: 10.14469/hpc/15051 Metadata

Created: 2025-03-13 06:51

Last modified: 2025-03-19 15:58

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
2A2B-IRC.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
2A2B-IRC.log	828KB	chemical/x-gaussian-log	Gaussian log file IRC Forward
checkpoint.fchk	201MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	12KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	343MB	chemical/x-rawbinaryarray	Raw Binary Array File
2A2B-IRC-3.log	1MB	chemical/x-gaussian-log	IRC Reverse

Member of collection / collaboration

DOI	Description
10.14469/hpc/14982	Catalytic amidation: Two boron + two amine

Subject Keywords

Keyword	Value
inchi	InChI=1S/C33H32B2Cl2N2O4.C7H6O2.H2O/c36-31-22-12-10-20-29(31)34(41)43-35(30-21-11-13-23-32(30)37,39-25-27-16-6-2-7-17-27)42-33(40,28-18-8-3-9-19-28)38-24-26-14-4-1-5-15-26;8-7(9)6-4-2-1-3-5-6;/h1-23,41H,24-25,38-39H2;1-5H,(H,8,9);1H2/t33-;;/m0../s1
inchi	InChI=1S/C19H19B2Cl2NO3.C14H14NO.C7H5O2.H2O/c22-18-12-6-4-10-16(18)20(25)27-21(26,17-11-5-7-13-19(17)23)24-14-15-8-2-1-3-9-15;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-13,25-26H,14,24H2;1-10H,11,15H2;1-5H;1H2
inchi	InChI=1S/C33H32B2Cl2N2O4.C7H6O2.H2O/c36-31-22-12-10-20-29(31)34(41)43-35(30-21-11-13-23-32(30)37,39-25-27-16-6-2-7-17-27)42-33(40,28-18-8-3-9-19-28)38-24-26-14-4-1-5-15-26;8-7(9)6-4-2-1-3-5-6;/h1-23,41H,24-25,38-39H2;1-5H,(H,8,9);1H2/t33-;;/m0../s1
inchikey	XYXNTEBZGPOVSX-UHFFFAOYSA-N
inchikey	LUJXQFLVGXMNBS-NYPSMHOZSA-N
inchikey	XYXNTEBZGPOVSX-UHFFFAOYSA-N
inchikey	LUJXQFLVGXMNBS-NYPSMHOZSA-N

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