808 Works

[14] annulene, two electrocyclic reactions or one cycloaddition reaction, Endo NICS

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/7437 Cite

(CO)3FeBBFe(CO)3 2- dimer G = -3256.847904v DG = +35.1

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/7551 Cite

NFeCp C5v

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/7556 Cite

NMn(CO)3 C3v G = -1545.612921 *2 = -3,091.225842

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/7557 Cite

Compound 2B. Anion

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/7352 Cite

The Willgerodt-Kindler reaction. Completing the Box set.

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7387 Cite

William Perkin and the history of Mauveine. Selected links

Henry Rzepa
Results published via Imperial College London
A Royal Society of Chemistry History group presentation.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7528 Cite

Cl6Al2.ClCN reactant G = -4031.848978

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/7573 Cite

CC-IPh + PhO radical, Cs 1,2-TS Def2-TZVPPD IPh rotated . G = -912.107162 ΔG = 19.6

Henry Rzepa
Results published via Imperial College London
1,2 Addition of PhO to PhCCIPh -912.107162 (-46.3) ~18.3 kcal/mol lower after correction than isolated C2 model
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7613 Cite

PhI-CC + CC-IPh, 1,1-TS, Def2-SVPD Cs symmetry, ΔG = 19.9 kcal/mol.

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/7611 Cite

Willgerodt-Kindler TS9: G = 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/7374 Cite

Coordinates file for DFT calculated structures

Nicholas Phillips
Results published via Imperial College London
Coordinate (.xyz) file for the DFT calculated structures of compounds: 3a-c, 4, A, S5-S8
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7381 Cite

[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=2 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/7451 Cite

[18] annulene, two electrocyclic reactions or one cycloaddition reaction, TS

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/7457 Cite

[18] annulene, two electrocyclic reactions or one cycloaddition reaction, saddle=2

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/7452 Cite

NNCFe(CO)3 C3v

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/7575 Cite

PhICC + 1,4-dihydrobenzene, Def2-SVPD G = -838.066410

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/7637 Cite

PhICC + 1,4-dihydrobenzene, Def2-SVPD guess(mix) G = -838.070045 <S**2>= 0.3450 IRC reverse

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/7640 Cite

MeICC + 1,4-dihydrobenzene, Def2-SVPD 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/7638 Cite

Compound 2B. Cation

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/7368 Cite

Exploiting the power of persistent identifiers (PIDs) for locating all kinds of research object.

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/7365 Cite

Willgerodt-Kindler TS8: Int5 to Int4 G = -1338.144023 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/7372 Cite

[10]-annulene, two electrocyclisations or one cycloaddition? Endo G = -386.903873

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/7426 Cite

[14] annulene, two electrocyclic reactions or one cycloaddition reaction, exo 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/7424 Cite

[10]-annulene, two electrocyclisations or one cycloaddition? Exo, 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/7425 Cite

Registration Year

  • 2020
    808

Resource Types

  • Dataset
    808

Affiliations

  • Imperial College London
    808
  • University of Oxford
    11
  • University of Cambridge
    4
  • University of Exeter
    4
  • University of Southampton
    3
  • University of Leeds
    3
  • University of Birmingham
    3
  • London School of Hygiene & Tropical Medicine
    2
  • Shell (Netherlands)
    2
  • Ghent University
    2

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