Imperial College London

BL.IMPERIAL

8,352 Works

Streptorubin atropisomer

Henry Rzepa
Results published via Imperial College London
(S)-Streptorubin dimer, calculated optical rotation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/119 Cite

Foo

Matthew Harvey
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/134 Cite

Google

Matthew Harvey
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/138 Cite

1,4 shift with N-Me, 2H2O + HCl + acetyl, Diazo Product G=-1049.188500

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/5957 Cite

J_isoTS_1 (opt ts freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/960 Cite

IRC_K_1 (IRC)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/962 Cite

IRC_J_1 (IRC)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/963 Cite

J_Product_1 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/969 Cite

isoK_Reactant_1 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/971 Cite

1,4 shift using guanidine, p-Cl-Ph, reactant G=-1292.237934

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/5988 Cite

Eb_Product_1 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/903 Cite

Ea_Product_1 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/905 Cite

isoC_H20_Product_1 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/914 Cite

9-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD lower conformation

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/681 Cite

C_SO2_TS_1 (opt ts freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1002 Cite

hydroxylamine + 9H2O,

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/377 Cite

hydronium hydroxide 6-311++G(d,p) C3 + 9H2O IRC

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/379 Cite

IRC_isoQ_Lactone_chair_1 (IRC)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1121 Cite

1,3-ciscis_octadiene_1 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1138 Cite

1,4-ciscis_octadiene_1 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1139 Cite

12b with dispersion, rotamer, G=-879.326725

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/6007 Cite

P_Tosyl_Reactant_1 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1100 Cite

isoR_Lactone_Product_1 (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1128 Cite

TS1_enolate_2 (ts)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/613 Cite

XEVJIR, CH...O short interaction B3LYP+GD3BJ packed WFN

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/5944 Cite

Registration Year

  • 2022
    944
  • 2021
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  • 2020
    737
  • 2019
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  • 2018
    1,285
  • 2017
    1,320
  • 2016
    1,547
  • 2015
    42
  • 2014
    1

Resource Types

  • Dataset
    8,352

Affiliations

  • Imperial College London
    8,349
  • World Association of Theoretical and Computational Chemists, WATOC
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