Sets of Data

This page contains several sets of data files that will be useful to computational chemists. Currently, there are four sets of data files stored here. Click on whichever set interest you to obtain and/or learn more about the files.

MMFF94 Validation Suite -- Input and Output data for 753 molecules.
Force Field Test Suite -- A database of structures and ab initio results for evaluation of force fields.
Atomic RHF Wavefunctions-- Roothaan-Hartree-Fock wave functions for He through Xe, of numerical accuracy
Basis sets: DGauss basis sets, Schaefer,Horn,Ahlrichs: J. Chem. Phys. 97 (1992) 2571 and basis sets from the book Handbook of Gaussian Basis Sets by R. Poirier, R. Kari and I.G. Csizmadia .
DNA Benchmark-- Test data for AMBER for DNA
Fullerenes-- Coordinates of fullerenes
METMOD1 Forcefield-- molecular mechanical parameters and molecular structures developed for modelling of catalytically active tungsten complexes.