1,595 Works

TS4, C-O cleavage -987.113941(+23.4) 10.14469/hpc/1916 IRC 10.14469/hpc/1948

Henry Rzepa
Gaussian Calculation.

H3BNEt3 in thf

Henry Rzepa
Gaussian Calculation

HCl + 3H2O + phenol, O-protonated

Henry Rzepa
Gaussian Calculation

HCl + 3H2O + phenol, O-protonated NMR

Henry Rzepa
Gaussian Calculation

HCl + 3H2O + phenol, C-protonated, para NMR

Henry Rzepa
Gaussian Calculation

Water wB97XD/aug-cc-pvdz water

Henry Rzepa
Gaussian Calculation

Long C=C bonds

Henry Rzepa
The search query definition for a search of long C=C bonds.

CrN bond length searches

Henry Rzepa
A Conquest query file for Cr-N bond lengths

CrN123: QTAIM analysis

Henry Rzepa
QTAIM analysis of Cr system with three different types of CrN bond.

m-benzyne

Henry Rzepa
Gaussian Calculation

3,7 dipolar system, NICS(1)

Henry Rzepa
Gaussian Calculation

Conf2 TPSSh Def2-TZVPP + CHCl3 (lower?) optrot

Henry Rzepa
Gaussian Calculation

C...N formation with Me replacing NHMe to prevent proton transfer reactant more stable H-bond?

Matthew Harvey
Gaussian Calculation

Xii_TS_2 (opt ts freq)

Bethan Coulson
Gaussian Calculation

Products -720.565727 (-24.8) 10.14469/hpc/1310, 10.14469/ch/195336

Henry Rzepa
Gaussian Calculation

Y(S)iso_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

Reactant -701.141933 (0.0) 10.14469/hpc/1317, 10.14469/ch/195338

Henry Rzepa
Gaussian Calculation

IRC_2iso_Furan_1 (IRC)

Bethan Coulson
Gaussian Calculation

Xi_reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

ProView and data repositories

Henry Rzepa

2_Furan_TS_4 (opt ts freq)

Bethan Coulson
Gaussian Calculation

Y(R)_tosyl_TS_4 (opt ts freq calcall)

Bethan Coulson
Gaussian Calculation

Y(S)_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

PCHT_short dodecamer 631Gdp geom opt

Rolf Andernach
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