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Comparison Results

Ivo Filot edited this page Dec 16, 2016 · 2 revisions

Below a comparison for some simple molecules calculated using hfcxx and Gaussian at the HF/STO-3G level of theory. All energies are in Hartree.

Molecule hfcxx Gaussian
H2 -1.11671432 -1.1167143
H2O -73.21447237 -73.2144728
CH4 -39.71759118 -39.7175914
Benzene -227.8907428 -227.8907442
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