1,650 Works

C_toluene_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/924 Cite

IRC_isoEa_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/926 Cite

TS2_2 (inversion-OAc not F) (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/928 Cite

IRC_isoC_H2O_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/930 Cite

11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method.

Henry Rzepa
Results published via Imperial College London
Calculated 11B NMR chemical shifts and measured values. NMR Spectra. Version 11 of the Mestrenova software is required to process these latter files, available from http://mestrelab.com/software/mnova/download/ Download the .mnpub signature file and load it into MestreNova to view the spectra. To view datasets obtained here, Mestrenova need not be licensed.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/935 Cite

Anomeric effects at carbon, involving lone pairs originating from one or two nitrogens

Henry Rzepa
Results published via Imperial College London
A Conquest search query definition
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/936 Cite

hydroxybis(3,4,5-trifluorophenyl)borane

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/943 Cite

B(NHMe)3 + RCO2H TS TZVPP, no PT reactant

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/945 Cite

Me2B(NHMe)1 + RCO2H TS TZVPP reactant, no PT

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/948 Cite

B(NHMe)3 + RCO2H TS TZVPP, PT reactant

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/953 Cite

B(NHMe)3 + RCO2H TS TZVPP, PT 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/954 Cite

M_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/974 Cite

L_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/975 Cite

MeB(NHMe)2(NH2Me) + RCO2H IRC, full extent, forward

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/979 Cite

4-Ring metallocene search query

Henry Rzepa
Results published via Imperial College London
For use with the CCDC Conquest program.
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/347 Cite

The 5-ring case.

Henry Rzepa
Results published via Imperial College London
Search query for use with the CCDC Conquest program
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/348 Cite

NCNH3OH, 8 waters RP

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/356 Cite

11 water 6-311++G(d,p)

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/371 Cite

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

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/383 Cite

CpTiCh 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/388 Cite

BAFNEE

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/392 Cite

Tethered Simmons-Smith 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/406 Cite

Deuteronium deuteroxide; free energy differences.

Henry Rzepa
Results published via Imperial College London
The calculated normal modes for pure water cluster and the ionized form for both D and T isotopes
2 citations
No usage information was reported.
https://doi.org/10.14469/hpc/407 Cite

Tethered Simmons-Smith binuclear 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/408 Cite

No description

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/413 Cite

Registration Year

  • 2016
    1,650

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