DOI: 10.14469/hpc/12291 Metadata

Created: 2023-02-19 16:34

Last modified: 2025-02-15 10:10

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
tethered-adamantyl-Si-6-10.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
tethered-adamantyl-Si-6-10.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	270MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	15KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/14989	Catalytic amidation: Tethered experiments

Subject Keywords

Keyword	Value
Gibbs_Energy	-2765.183550
inchi	InChI=1S/C21H35B3N2O4Si.C14H14NO.C7H5O2.H2O/c1-31-15-12-22(27)29-24(14-17-31,26-19-21-10-6-3-7-11-21)30-23(28,13-16-31)25-18-20-8-4-2-5-9-20;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;/h2-11,27-28H,12-19,25-26H2,1H3;1-10H,11,15H2;1-5H;1H2/t31-;;;/m0.../s1
inchi	InChI=1S/C14H14NO.C7H17B3O4Si.2C7H9N.C7H5O2.H2O/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;1-15-5-2-8(11)13-10(4-7-15)14-9(12)3-6-15;2*8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-10H,11,15H2;11-12H,2-7H2,1H3;2*1-5H,6,8H2;1-5H;1H2
inchi	InChI=1S/C21H35B3N2O4Si.C14H14NO.C7H5O2.H2O/c1-31-15-12-22(27)29-24(14-17-31,26-19-21-10-6-3-7-11-21)30-23(28,13-16-31)25-18-20-8-4-2-5-9-20;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;/h2-11,27-28H,12-19,25-26H2,1H3;1-10H,11,15H2;1-5H;1H2/t31-;;;/m0.../s1
inchikey	XPAQYIIBHWEHLK-UHFFFAOYSA-N
inchikey	HOSQUQSDSHPMPX-WSRKNMNMSA-N

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