1,650 Works

cisSM_2 (opt)

Bethan Coulson
Gaussian Calculation

transSM_NMR_1 (NMR)

Bethan Coulson
Gaussian Calculation

isoN_tosyl_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

TS for 2,3-epoxidation of 1,3-di-tert-butyl 1,2-epoxybromoallene by DMDO, TZVP basis set

Henry Rzepa
Gaussian Calculation

RUWFOE model of two boron units Diels Alder cycloaddition, TS with Me replacing NHMe twice

Henry Rzepa
Gaussian Calculation

TS3, PT -720.492459 (21.1) 10.14469/hpc/1256, IRC 10.14469/hpc/1059

Henry Rzepa
Gaussian Calculation

TI2, -739.863764 (21.6) 10.14469/hpc/1061

Henry Rzepa
Gaussian Calculation

Reactant for 1,3-di-tert-butyl 1,2-epoxybromoallene, 2,3-epoxidation wth DMDO.

Henry Rzepa
Gaussian Calculation

S_indole_TS_1 (opt modred)

Bethan Coulson
Gaussian Calculation

Q_Lactone_isoTSchair_2 (opt ts freq)

Bethan Coulson
Gaussian Calculation

IRC_isoP_Tosyl_1 (IRC)

Bethan Coulson
Gaussian Calculation

IRC_O_Tosyl_1 (IRC)

Bethan Coulson
Gaussian Calculation

P1aTS

Bethan Coulson
Gaussian Calculation

TS2_SN2enolate_6 (opt ts freq)

Bethan Coulson
Gaussian Calculation

TS1 -720.505509 (12.9) 10.14469/hpc/1096, 10.14469/ch/195262

Henry Rzepa
Gaussian Calculation

P_Tosyl_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

isoO_Tosyl_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

isoO_Tosyl_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

IRC_S_indole_1 (IRC)

Bethan Coulson
Gaussian Calculation

Q_Lactone_boat_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

TS1_SN2enolate_5 (opt minus scan)

Bethan Coulson
Gaussian Calculation

TS2_SN2enolate_8 (opt scan decrease)

Bethan Coulson
Gaussian Calculation

1,4-ciscis_Lactone_1 (opt freq)

Bethan Coulson
Gaussian Calculation

TS2_SN2enolate_9 (opt scan decrease)

Bethan Coulson
Gaussian Calculation

Computed relative reaction free energies of Obtusallene derived oxonium and chloronium cations

Henry Rzepa
Computed relative reaction free energies of Obtusallene derived oxonium and chloronium cations

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