1,650 Works

C_toluene_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

IRC_isoEa_1 (IRC)

Bethan Coulson
Gaussian Calculation

TS2_2 (inversion-OAc not F) (ts)

Bethan Coulson
Gaussian Calculation

IRC_isoC_H2O_1 (IRC)

Bethan Coulson
Gaussian Calculation

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

Henry Rzepa
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.

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

Henry Rzepa
A Conquest search query definition

hydroxybis(3,4,5-trifluorophenyl)borane

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

M_TS_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

L_TS_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

4-Ring metallocene search query

Henry Rzepa
For use with the CCDC Conquest program.

The 5-ring case.

Henry Rzepa
Search query for use with the CCDC Conquest program

NCNH3OH, 8 waters RP

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

CpTiCh 2-

Henry Rzepa
Gaussian Calculation

BAFNEE

Henry Rzepa
Gaussian Calculation

Tethered Simmons-Smith IRC

Henry Rzepa
Gaussian Calculation

Deuteronium deuteroxide; free energy differences.

Henry Rzepa
The calculated normal modes for pure water cluster and the ionized form for both D and T isotopes

Tethered Simmons-Smith binuclear TS

Henry Rzepa
Gaussian Calculation

No description

Matthew Harvey
Gaussian Calculation

Registration Year

  • 2016
    1,650

Resource Types

  • Dataset
    1,595
  • Collection
    55

Affiliations

  • Imperial College London
    1,650
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