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

DDO-PPP dodecamer cc-pvdz geom opt

Rolf Andernach
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1556 Cite

PPY TD 631Gdp geom opt

Rolf Andernach
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1563 Cite

HPPY M06-2X cc-pvdz geom opt

Rolf Andernach
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1572 Cite

TS3, PT -701.102368 (24.8) 10.14469/hpc/1577

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/1577 Cite

butadiene carbene aromatic -192.700746

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/1581 Cite

HPPY 631Gdp geom opt

Rolf Andernach
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1586 Cite

HPPY_methyl TD BMK cc-pvdz from B3LYP geometry

Rolf Andernach
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1588 Cite

PhPPV octamer TD 631Gdp

Rolf Andernach
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1592 Cite

Reactant of 2nd cycle + H2O, OH replacing NHMe, alt conformation

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/1602 Cite

test

Henry Rzepa
Results published via Imperial College London
test
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1609 Cite

Reactant + 2 H2O -854.074198 (0.0) 10.14469/hpc/1612

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/1612 Cite

Registration Year

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