1,650 Works

chlorobenzene

Matthew Harvey
Gaussian Calculation

chlorobenzene

Matthew Harvey
Gaussian Calculation

chlorobenzene

Matthew Harvey
Gaussian Calculation

NH3 test of new repository

Henry Rzepa
Gaussian Calculation

Jordi

Henry Rzepa
Portal project

cyanoboronic new, reactant

Henry Rzepa
Gaussian Calculation

test

Matthew Harvey
testy mctestface

isoDa_Reactants_1 (freq)

Bethan Coulson
Gaussian Calculation

IRC_Db_1 (IRC)

Bethan Coulson
Gaussian Calculation

IRC_isoDb_1 (IRC)

Bethan Coulson
Gaussian Calculation

IRC_Da_1 (IRC)

Bethan Coulson
Gaussian Calculation

Db_Reactant_1 (freq)

Bethan Coulson
Gaussian Calculation

Da_Reactant_1 (freq)

Bethan Coulson
Gaussian Calculation

TS2_Berrypseudorot_1 (ts)

Bethan Coulson
Gaussian Calculation

IRC_A_Tosyl_1 (IRC)

Bethan Coulson
Gaussian Calculation

Ea_isoTS_1 (ts)

Bethan Coulson
Gaussian Calculation

IRC_isoA_Tosyl_1 (IRC)

Bethan Coulson
Gaussian Calculation

A_Tosyl_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

IRC_Eb_1 (IRC)

Bethan Coulson
Gaussian Calculation

9-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD

Henry Rzepa
Gaussian Calculation

12-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD

Henry Rzepa
Gaussian Calculation

68-annulene, C1

Henry Rzepa
Gaussian Calculation

TS for 2,3-epoxidation of 1,3-di-tert-butyl bromoallene, QZVP basis set.

Henry Rzepa
Gaussian calculation for the transition state for the epoxidation of 1,3-di-tert-butyl allene by dimethyl dioxirane, using the keywords # wb97xd/QZVP scrf=(cpcm,solvent=acetone) opt(calcfc,ts,noeigentest,cartesian) freq integral=grid=ultrafine

Desilylation using sodium acetate,to 5-coord intermediate TS1 freq

Henry Rzepa
Gaussian Calculation

A_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

Registration Year

  • 2016
    1,650

Resource Types

  • Dataset
    1,595
  • Collection
    55

Affiliations

  • Imperial College London
    1,650
  • University of Oxford
    6
  • Royal Botanic Gardens
    2
  • University of Groningen
    2
  • University of Manchester
    2
  • French National Centre for Scientific Research
    2
  • University College London
    2
  • Museo Nacional de Ciencias Naturales
    2
  • Zoological Society of London
    2
  • University of London
    2