Calculations and modelling

Energy converter

Jerome Lacour energy/selectivity calculator

Spartan 2010 Manual

Guide to MM and QM calculations

Computational Chemistry Comparison and Benchmark Database


Alan Shusterman Lab

Other useful links

Phosphorus chemical shifts 1 (requires journal access)

Phosphorus chemical shifts 2 (requires journal access)

Goodman group experimental data checker

Bordwell pKa tables

IUPAC nomenclature “Gold Book”

Cambridge CSD (requires Nottingham IP address)

Reference resolver

Thermochemistry data

Named reactions

Organic chemistry portal

Sigma Aldrich nomograph


BRSM – excellent Organic Chemistry/Synthesis blog

Computational organic chemistry

Henry Rzepa

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