This directory contains files which have data usefull for chemists.
It may grow with your cooperation.
DNA_benchmark --- test data for AMBER for DNA
METMOD1 --- molecular mechanical force field and molecular structures developed
for modelling of catalytically active tungsten complexes.
MMFF94 --- MMFF94 Validation Suite -- Input and Output data for
MMFF94s --- MMFF94s Validation Suite -- Input and Output data for
235 molecules with delocalized trigonal nitrogen
Protein-spreadsheet -- LOTUS123 spreadsheet program that could handle
polypeptides given as PDB files
atomic-RHF-wavefunctions --- Roothaan-Hartree-Fock wave functions for He
through Xe, of numerical accuracy
basis-sets -- Gaussian Basis sets for ab initio and DFT
fullerenes --- coordinates of fullerenes
prime-numbers --- First 100,000 prime numbers