DOI: 10.14469/hpc/13235 Metadata

Created: 2023-09-04 12:51

Last modified: 2024-08-08 09:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation. H...O = 1.90357 with dispersion and 1.95642 with no dispersion.

Files

Filename	Size	Type	Description
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1-2.log	727KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	19MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	41MB	chemical/x-rawbinaryarray	Raw Binary Array File
endo-1HCCl3-13-250.txt	1KB	text/plain	Kinisot output
endo-1HCCl3-14-250.txt	1KB	text/plain	Kinisot output
endo-1HCCl3-14-210.txt	1KB	text/plain	Kinisot output
endo-1HCCl3-13-210.txt	1KB	text/plain	Kinisot output
endo-1HCCl3-14-195.txt	1KB	text/plain	Kinisot output
endo-1HCCl3-13-195.txt	1KB	text/plain	Kinisot output
endo-1HCCl3-13-226.txt	1KB	text/plain	Kinisot output
endo-1HCCl3-14-226.txt	1KB	text/plain	Kinisot output

Member of collection / collaboration

DOI	Description
10.14469/hpc/13154	Mechanism of the Swern oxidation: Transition state kinetic isotope effect calculations for system with explicit solvent chloroform molecules

Subject Keywords

Keyword	Value
Gibbs_Energy	-2243.021692
inchi	InChI=1S/C7H7O.C2H5S.CHCl3/c8-6-7-4-2-1-3-5-7;1-3-2;2-1(3)4/h1-5H,6H2;1H2,2H3;1H
inchi	InChI=1S/C10H13Cl3OS/c1-15-7-16-9(14-17-10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1
inchi	InChI=1S/C7H7O.C2H5S.CHCl3/c8-6-7-4-2-1-3-5-7;1-3-2;2-1(3)4/h1-5H,6H2;1H2,2H3;1H
inchikey	LWJHDMFIQNMLAT-SECBINFHSA-N
inchikey	HZLXWDOZXHYFMZ-UHFFFAOYSA-N
KIE	1H/2H

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