1,445 Works

peracid epoxidation of cyanoethene, Def2-TZVPPD/DCM/M062X, Reactant -474.985401

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3612 Cite

Computational data for (±)-Polysiphenol and other Analogues via Symmetrical Intermolecular Dimerizations: a Synthetic, Spectroscopic, Structural and Computational Study

Henry Rzepa
Results published via Imperial College London
Gaussian 16 calculations. Download logfiles and checkpoint files and load into an appropriate program such as Avogadro, Gaussview or a simple text editor. SVG and GIF files can be viewed by dropping into a browser window.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3883 Cite

I(t) [tbp, twisted] - Job 10036106

Charles ROMAIN
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3782 Cite

II(c) [sqp, chair]

Charles ROMAIN
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3783 Cite

VIII [tbp, twisted] as per Figure S35

Charles ROMAIN
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3791 Cite

H3BNEt3 in thf aug-pcSseg-2

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3869 Cite

IRC reverse from III(c)-TS leading to II(c)

Charles ROMAIN
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3797 Cite

1-methyl-2-(3,4,5-trifluorophenyl)-1,3,2-diazaborinane, aug-pcSseg-1 31.0

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3793 Cite

hydroxybis(3,4,5-trifluorophenyl)borane

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3690 Cite

An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds

Henry Rzepa
Results published via Imperial College London
FAIR (Findable, Interoperable, accessible and re-usable) Data collection serving as the supporting information for the submitted article.
2 citations
No usage information was reported.
https://doi.org/10.14469/hpc/3702 Cite

(E)-4-methyl-8-(3-methylbuta-1,3-dien-1-yl)dihydro-4λ4,8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole-2,6(3H,5H)-dione

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3705 Cite

(R)-2-(2-chlorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one, chloroform

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3902 Cite

(R)-2-(phenyl)-5-phenyl-1,3,2-dioxaborolan-4-one, chloroform

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3903 Cite

HDA-2+4 mechanism, TS2, trans + HCl, p=H -1268.859262 =-1.50 compared to TS1

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3974 Cite

SOMWIA Ci symmetry C2h

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3757 Cite

HDA-2+4 mechanism, Product, cis + HCl, p=Cl -1728.526866

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4084 Cite

HDA-2+4 mechanism,TS1, cis/exo + HCl, p=H -1268.845670

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4074 Cite

HDA-2+4 mechanism, Product, trans + HCl, p=H -1268.877904

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4075 Cite

HDA-2+4 mechanism, Reactant, trans + HCl, p=CN HCl form, rotated -1361.169011

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4018 Cite

HDA-2+4 mechanism, Reactant, trans + HCl, p=NH2 HCl form, rotated -1324.253020

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4017 Cite

Proton abstraction from 2: X = OH

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4072 Cite

HDA-2+4 mechanism, TS, trans, p=NH2. IRC

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4057 Cite

Al.Ru N2

Samantha Lau
Results published via Imperial College London
MestReNova
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4050 Cite

(P,S,S,S,S)-4; MN15L/6-311+G(d,p)/SCRF=chloroform, TD-DFT, Nstates=125

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3940 Cite

(P,S,S,S,S)-4; b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, VCD, NMR, D2 atropisomer ΔG= -3295.102290 ΔΔG= 0.0 kcal/mol

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation. The lowest energy atropisomer of four.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3994 Cite

Registration Year

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