DOI: 10.14469/hpc/13222 Metadata

Created: 2023-09-03 07:38

Last modified: 2024-08-08 09:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gausian 16 calculations and kinetic isotope effects. Solvent is 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/13226	exo-TS1 replicating G03 lit calc( Lit: E = -823.546858207, G = -823.401398) Single point at lit geometry, sphere 14, SCF 10, 2e -14, ΔE = -823.546818403, kcal/mol, ΔG = -823.399836 kcal, GN 0.000134003
10.14469/hpc/13187	exo-TS1 replicating G03 lit calc( Lit: E = -823.546858207, G = -823.401398) Single point at lit geometry, sphere 14, ΔE = -823.546858251 kcal/mol, ΔG = -823.399759 kcal/mol => 2-ve, ν -265 and -90 cm-1, ΔΔG = 1.02 kcal/mol. GN 0.00132078
10.14469/hpc/13224	exo-TS1 replicating G03 lit calc( Lit: E =-823.534276318, G =-823.387812) => G16 parameters, gas phase, E = -823.534266776, G = -823.387785, GN 0.000004281
10.14469/hpc/13194	exo-TS1 replicating G03 lit calc( Lit: E = -823.546858207, G = -823.401398) => G16 parameters, E = -823.544130996, G = -823.398230, GN 0.000003849
10.14469/hpc/13193	exo-react replicating G03 lit calc( Lit: E = -823.551316504, G =-823.406161) Single point at lit geometry, no sphere, => G16 parameters, ΔE = -823.549405967, ΔG = -823.402358, GN 0.000005552
10.14469/hpc/13243	exo-TS, chloroform, Lit: (E = -823.544513714, G = -823.399019) calc E =-823.544330984 , DE = 0.0 kcal/mol. G =-823.397418, DG=0.0, GN 0.000100982
10.14469/hpc/13242	exo-TS, chlorobenzene , Lit: E = -823.545138216, G = -823.399857 calc E =-823.545194913 , DE = 0.0 kcal/mol. G =-823.397556, DG=0.0, GN 0.000113583
10.14469/hpc/13246	Exo-react replicating G03 chlorobenzene, lit calc( Lit: E = --823.550231557 , G = -823.404034), Single point at lit geometry, E = -823.550265229, G = -823.403025, GN 0.000630304
10.14469/hpc/13186	exo-react replicating G03 lit calc( Lit: E = -823.551316504, G =-823.406161) Single point at lit geometry, no sphere, ΔE =-823.551316519 kcal/mol, ΔG = -823.400469 kcal/mol => 2 -ve ν -36.3, -17.7 cm-1. GN 0.000732046
10.14469/hpc/13190	exo-react replicating G03 lit calc( Lit: E = -823.551316504, G =-823.406161), no sphere ==> 2 -ve => re-opt, E = -823.551571694 , G = -823.403415, GN 0.000004741
10.14469/hpc/13189	exo-TS1 replicating G03 lit calc( Lit: E = -823.546858207, G = -823.401398) Single point at lit geometry, sphere 14 => 2-ve, re-opt, => E = -823.546902530 , G = -823.40067, GN 0.000066369,

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