Differences between Gaussian and GAMESS Basis Sets (II) ―6-31G and 6-31G*―
نویسندگان
چکیده
منابع مشابه
energy using the small 6-31G�d) basis set
Gaussian-3 ground-state total electronic energies have been approximated using single point 6-31G(d) basis set Harteee±Fock self-consistent-®eld (HF-SCF) total energies and partial charges based on our earlier rapid estimation of correlation energy from partial charges method. Sixty-®ve closed-shell neutral molecules (composed of H, C, N, O, and F atoms) of the G2/97 thermochemistry database we...
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ژورنال
عنوان ژورنال: Journal of Computer Chemistry, Japan -International Edition
سال: 2021
ISSN: 2189-048X
DOI: 10.2477/jccjie.2020-0010