the goodman group
university of cambridge
jonathan
goodman
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data
people
programs
publications
highlights:
#sketchBINOL
c2k
CP3: NMR data
DP4: NMR data
force field
evaluation
InChIKey collision
RInChI project
solubility challenge
wiki (intranet)
DFT calculations
GAMESS
GAMESS inputs
DFT Calculations:
B3LYP single point calculation
B3LYP geometry optimization
B3LYP hessian calculation
B3LYP transition structure optimization
(calculating hessian)
B3LYP transition structure optimization
(reading hessian)
IRC calculation
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; last updated October 6, 2024
