1,650 Works

Complex 4

Gemma Trott
Raw data files for complex 4

anomeric S centre

Henry Rzepa
Gaussian Calculation

Complex 5

Gemma Trott
Raw data files for complex 5

Conf7, wB97XD/6-311g(2df,p) VCD NMR

Henry Rzepa
Gaussian Calculation

TS2 PT -987.115233 (+22.6) 10.14469/hpc/1877 IRC: 10.14469/hpc/1883 IRC 10.14469/hpc/1901

Henry Rzepa
Gaussian Calculation

Complex 10

Gemma Trott
NMR Data for Complex 10, associated ligand and polymers.

Reactant 1st cycle -987.151206 (0.0) 10.14469/hpc/1910

Henry Rzepa
Gaussian Calculation

TS2 PT -987.115233 (+22.6) 10.14469/hpc/1877 IRC: 10.14469/hpc/1883 IRC 10.14469/hpc/1901

Henry Rzepa
Gaussian Calculation

Test

Wouter Mooij
Test

ethane test 5

Matthew Harvey
Gaussian Calculation

A_TS (Z silyl enol ether)

Bethan Coulson
Gaussian Calculation

IRC_B (Zsilylenol ether)

Bethan Coulson
Gaussian Calculation

C_isoTS (E silyl enol ether)

Bethan Coulson
Gaussian Calculation

ethane test 3

Matthew Harvey
Gaussian Calculation

PhPPV octamer TD cc-pvdz

Rolf Andernach
Gaussian Calculation

TS2Berry_enolate_4 (opt modred bonds and angle)

Bethan Coulson
Gaussian Calculation

Imperial College High Performance Computing Service Data Repository Metadata Schema

Henry Rzepa
Completed metadata Schema for the Description of Research Data Repositories : version 3.0

TS1_enolate_1 (opt modred)

Bethan Coulson
Gaussian Calculation

Metal-ring complexes with one carbon substituent

Henry Rzepa
A search query for the CSD Conquest software for ring sizes 3-9 with a metal bound to the face.

C5H4 non-planar, Cs symmetry

Henry Rzepa
Gaussian Calculation

C5H4 non-planar, no symmetry

Henry Rzepa
Gaussian Calculation

IRC_B_SO2py_1 (IRC)

Bethan Coulson
Gaussian Calculation

B_Tosyl_TS_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

Def2-TZVPPD 11 water

Henry Rzepa
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 Gothenburg
    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