1,595 Works

12R-B calculated NBO analysis. X-ray conformation, methanol, Def2-TZVPPD BF4 ion pair on top face.

Henry Rzepa
Oxonium cation 12R-B in continuum methanol. as an ion-pair. Conformation taken from doi: 10.5517/ccxfjd7

TS for 2,3-epoxidation of unsubstituted bromoallene syn-periplanar

Henry Rzepa
Gaussian Calculation

12: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face

Henry Rzepa
Gaussian Calculation

TMS BP86/SVP geom Chloroform pcS 1-3 NMR

Henry Rzepa
Gaussian Calculation

Molecular rotor measures dynamic changes of lipid bilayer viscosity caused by oxidative stress

Aurimas Vysniauskas
Raw data

9: x-ray conformation methanol oxonium catio Def2-TZVPPD BF4 ion pair, top face

Henry Rzepa
Gaussian Calculation

B(NR2)3 + RCO2H TS TZVPP

Henry Rzepa
Gaussian Calculation

Me2B(NR2)1 + CO2 TS TZVPP reactant

Henry Rzepa
Gaussian Calculation

TS1 IRC

Henry Rzepa
Gaussian Calculation

Me2B(NHMe)1 + RCO2H TS TZVPP IRC

Henry Rzepa
Gaussian Calculation

IRC_B_SO2py_Boat_1 (IRC)

Bethan Coulson
Gaussian Calculation

IRC_A_boat_1 (IRC)

Bethan Coulson
Gaussian Calculation

IRC_B_Boat_1 (IRC)

Bethan Coulson
Gaussian Calculation

B_isoTS_SO2py_boat_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

A_isoTS_boat_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

Me2B(NHMe)1 + RCO2H TS TZVPP reactant PT

Henry Rzepa
Gaussian Calculation

isoI_SO2py_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

I_SO2py_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

isoH_SO2py_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

isoH_SO2py_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

IRC_I_SO2_1 (IRC)

Bethan Coulson
Gaussian Calculation

A_CF3_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

IRC_A_NO2_1 (IRC)

Bethan Coulson
Gaussian Calculation

Fa_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

Fb_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

Registration Year

  • 2016
    1,595

Resource Types

  • Dataset
    1,595

Affiliations

  • Imperial College London
    1,595
  • 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