1,650 Works

decarboxylative claisen R1=R2=Me, CN, DCM iso OTMS

Henry Rzepa
Gaussian Calculation

decarboxylative claisen R1=R2=Me, CN, DCM OTMS IRC

Henry Rzepa
Gaussian Calculation

Oxonium cation from X-ray analogue

Henry Rzepa
Gaussian Calculation

protonated epoxide cation from X-ray analogue

Henry Rzepa
Gaussian Calculation

braddock

Henry Rzepa
Portal project

blog

Henry Rzepa
Portal project

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