Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
LA Curtiss, K Raghavachari, PC Redfern… - The Journal of Chemical …, 1997 - pubs.aip.org
A set of 148 molecules having well-established enthalpies of formation at 298 K is
presented. This set, referred to as the G2 neutral test set, includes the 55 molecules whose
atomization energies were used to test Gaussian-2 (G2) theory [J. Chem. Phys. 94, 7221
(1991)] and 93 new molecules. The G2 test set includes 29 radicals, 35 nonhydrogen
systems, 22 hydrocarbons, 47 substituted hydrocarbons, and 15 inorganic hydrides. It is
hoped that this new test set will provide a means for assessing and improving new …
presented. This set, referred to as the G2 neutral test set, includes the 55 molecules whose
atomization energies were used to test Gaussian-2 (G2) theory [J. Chem. Phys. 94, 7221
(1991)] and 93 new molecules. The G2 test set includes 29 radicals, 35 nonhydrogen
systems, 22 hydrocarbons, 47 substituted hydrocarbons, and 15 inorganic hydrides. It is
hoped that this new test set will provide a means for assessing and improving new …