1,313 Works

OC: TS3, C-C bond formation with di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2861.826082

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/4694 Cite

The White City Reactants , ionized Ci symmetry -649.737562

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/4593 Cite

OC: TS3, C-C bond formation with di-isopropyl amine present 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/4667 Cite

OC: 4d NMR(spinspin,mixed) def2-tzvpp

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/4655 Cite

OC: TS3, C-C bond formation with di-isopropyl amine present Cl-R,R-S-prolinol =C-Cl -2861.833579

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/4699 Cite

OC: TS4, cyclopropyl C-C bond formation in the presence of di-isopropyl amine freq -1837.175723

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/4645 Cite

OC: TS3, C-C bond formation with di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2861.844992 => 1S,2R,3S -2861.844629 Gibbs_Energy

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/4735 Cite

Cr4 H8 YQC convergence, triplet,D2h, TPSSh Def2-TZVPP MO

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/4740 Cite

Delphinidin nstates=150, three OH

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/4471 Cite

3aa, 5-phenyl-1-(4-(trifluoromethyl)phenyl)-4,5-dihydro-1H-1,2,3-triazole

Silvia Diez-Gonzalez
Results published via Imperial College London
NMR data for compound 3aa
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4315 Cite

Reactant 114, wB97XD/6-311++G(d,p) 353 Azide component -623.574890 = -933.096042

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/4287 Cite

TS115, wB97XD/6-311++G(d,p) 353 -933.045187

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/4292 Cite

Reactant 114, b3lyp/Def2-QZVPP 353 alkene component -309.696767

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/4293 Cite

Borate amidation. Product, N to O PT b3lyp+GD3BJ via MeNH2 after amide dissociation -1231.251809

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/4181 Cite

Reactant 114, b3lyp+GD3BJ/6-311++G(d,p) T=353 basis 567 functions, -933.498665

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/4298 Cite

HDA-2+4 mechanism, TS1, trans + HCl, p=NO2 SCF only

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/4510 Cite

Borate amidation. TS0, N to O PT b3lyp+GD3BJ via MeNH2, OCH2CF3

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/4312 Cite

Delphinidin, basic

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/4478 Cite

Product + MeNH2 -1083.011253 (0.0) 10.14469/hpc/1954, unbound amide -1083.017643

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/4464 Cite

TS215H b3lyp+GD3BJ/6-311++G(d,p) 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/4317 Cite

Delphinidin, basic, 5'; -1103.871125 22.2

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/4498 Cite

Search for JCAMP-DX

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4576 Cite

BNB Cycle. Product 1st cycle + MeNH2 -1083.017918 (0.0) 10.14469/hpc/1955, unbound amide => reactant of 2nd cycle -1102.387948

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/4566 Cite

Ethane test #3

Matthew Harvey
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4527 Cite

Borate amidation. Reactant of the catalyst regeneration with acetic acid , removal of water via carboxyl displacement -1115.966899

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/4365 Cite

Registration Year

  • 2018
    1,313

Resource Types

  • Dataset
    1,313

Affiliations

  • Imperial College London
    1,313
  • University of Manchester
    3
  • University of London
    3
  • University of Oxford
    3
  • Yale University
    2
  • University of Leicester
    2
  • National University of San Marcos
    1
  • Plymouth University
    1
  • École Française d'Extrême-Orient
    1
  • Guy's and St Thomas' NHS Foundation Trust
    1

About DataCite

Services

Resources

Community