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
DDO-PPP dodecamer cc-pvdz geom opt
Rolf Andernach
Gaussian Calculation
PPY TD 631Gdp geom opt
Rolf Andernach
Gaussian Calculation
HPPY M06-2X cc-pvdz geom opt
Rolf Andernach
Gaussian Calculation
TS3, PT -701.102368 (24.8) 10.14469/hpc/1577
Henry Rzepa
Gaussian Calculation
butadiene carbene aromatic -192.700746
Henry Rzepa
Gaussian Calculation
HPPY 631Gdp geom opt
Rolf Andernach
Gaussian Calculation
HPPY_methyl TD BMK cc-pvdz from B3LYP geometry
Rolf Andernach
Gaussian Calculation
PhPPV octamer TD 631Gdp
Rolf Andernach
Gaussian Calculation
Reactant of 2nd cycle + H2O, OH replacing NHMe, alt conformation
Henry Rzepa
Gaussian Calculation
test
Henry Rzepa
test
Reactant + 2 H2O -854.074198 (0.0) 10.14469/hpc/1612
Henry Rzepa
Gaussian Calculation