1,442 Works

OC: TS1 proton removal from benzyl chloride by di-isopropylamine -1837.150502 = 15.2 IRC

Henry Rzepa
Gaussian Calculation

OC: 4a freq(vcd) def2-tzvpp

Henry Rzepa
Gaussian Calculation

OC: 4b freq(vcd) def2-tzvpp

Henry Rzepa
Gaussian Calculation

Organocatalytic cyclopropanation of an enal: (computational) product stereochemical assignments.

Henry Rzepa
Gaussian 16 calculations

OC: 4a NMR(spinspin,mixed) def2-tzvpp

Henry Rzepa
Gaussian Calculation

My Safari test

Matthew Harvey
Upload

My Safari test

Matthew Harvey
Upload

FAIR data for (E)-6-((((E)-4-(4-aminophenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.

Borate amidation. TS1, N to O PT b3lyp+GD3BJ via MeNH2 carrier

Henry Rzepa
Gaussian Calculation

Borate amidation. TS0, N to O PT b3lyp+GD3BJ via NH3 carrier IRC

Henry Rzepa
Gaussian Calculation

Borate amidation. Reactant, N to O PT b3lyp+GD3BJ via MeNH2 carrier -1231.241911

Henry Rzepa
Gaussian Calculation

HDA mechanism,TS1, cis + HCl, p=NO2 IRC

Henry Rzepa
Gaussian Calculation

Borate amidation. TS0, N to O PT b3lyp+GD3BJ via NH3 carrier -1191.943179 G=8.6

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism,TS1, cis + HCl, p=OMe, IRC

Henry Rzepa
Gaussian Calculation

Use cases and standards for FAIR Exchange of Chemical Data

Henry Rzepa

trifluoromethyl diazirene NMR -485.746246 spinspin

Henry Rzepa
Gaussian Calculation

SCl6 Def2-TZVPP NBO, S BI = 4.2678

Henry Rzepa
Gaussian Calculation

register Data Repository with re3data.org

Andrew McLean
Registry of Research Data Repositories (www.re3data.org). XML submission

XML registration with re3data

Andrew McLean
Registry of Research Data Repositories (www.re3data.org). XML submission

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

Henry Rzepa
Gaussian Calculation

2-phenyl-1,3,2-diazaborinane

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

FOXNEL Ci symmetry

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2018
    1,442

Resource Types

  • Dataset
    1,348
  • Collection
    94

Affiliations

  • Imperial College London
    1,442
  • University of Manchester
    3
  • University of London
    3
  • Yale University
    2
  • University of Leicester
    2
  • University of Oxford
    2
  • National University of San Marcos
    1
  • Plymouth University
    1
  • École Française d'Extrême-Orient
    1
  • Guy's and St Thomas' NHS Foundation Trust
    1