DOI: 10.14469/hpc/13221 Metadata

Created: 2023-09-03 07:34

Last modified: 2024-08-06 13:36

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations and kinetic isotope effects in dichloromethane unless otherwise stated.

Member of collection / collaboration

DOI	Description
10.14469/hpc/13108	Mechanism of the Swern oxidation: replicating the original G03 calculations

Members

DOI	Description
10.14469/hpc/12407	endo-TS1 replicating G03 lit calc( Lit: E = -823.545644624, G = -823.400723) E = -823.545644658, G = -823.400161, Single point at lit geometry, sphere 13, ΔE = 0.0000213 kcal/mol, ΔG =0.35 kcal/mol, GN 0.001477267
10.14469/hpc/13223	Endo_TS1_G03_PCM_chlorobenzene_v_01 (Lit E = -823.544083559, G = -823.398690), Single point at lit geometry, sphere on 13,E = -823.544135702, DE =0.033 kcal/mol, G = -823.393329, GN 0.001403304
10.14469/hpc/13225	Endo_React_G03_PCM_chlorobenzene_v_01 (Lit E =-823.549808830, G = -823.403586), Single point at lit geometry, no-sphere, E = -823.549842979, DE = 0.021 kcal/mol, G = -823.398765, GN 0.000614813
10.14469/hpc/13177	endo-TS1 ( Lit: E = -823.533430085, G =-823.386678 E) ==> G16 keywords, re-opt, gas phase, E =-823.533410987, G = -823.386844, GN 0.000001454
10.14469/hpc/13191	endo-reactant replicating G03 lit calc( Lit: E =-823.551090020, G = -823.404599) no sphere ==> opt, E =--823.551412076 , G =-823.403465, GN 0.000012831
10.14469/hpc/13188	endo-reactant replicating G03 lit calc( Lit: E =-823.551090020, G = -823.404599) no sphere, E =-823.551090027 , G =-823.401106 =>2 -ve ν -144 and -3 cm-1. GN 0.000765607
10.14469/hpc/12806	endo-TS1 replicating G03 lit calc( Lit: E = -823.545644624, G = -823.400723), Single point at lit geometry, sphere 13, 2e integrals: -14, SCF acc -10 , E = -823.545644658, G =-823.400166. GN 0.001477270
10.14469/hpc/13192	endo-reactant replicating G03 lit calc( Lit: E =-823.551090020, G = -823.404599) no sphere ==> G16 parameters, E=-823.549676446, G = -823.403002, GN 0.000003360
10.14469/hpc/13183	endo-reactant replicating G03 lit calc( Lit: E =-823.551090020, G = -823.40459), re-opt to remove -ve frequency, RMS 0.000018762, E = -823.5516306 ,G =-823.403055 DG = +0.71
10.14469/hpc/13176	endo-TS1 ( Lit: E = -823.545644624, G = -823.400723) ==> G16 keywords, sphere on 13, re-opt, E = -823.543287156 , G = -823.396527, ΔΔG = 2.63 kcal/mol from original value. GN 0.000005150
10.14469/hpc/12902	endo-TS1 replicating G03 lit calc( Lit: E = -823.545644624, G = -823.400723), sphere on 13, ==> re-opt(readfc), E = -823.5462317, G = -823.399837, ΔΔG = +0.55, GN 0.000010283

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