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