Accurate Heats of Formation for SF<i><sub>n</sub></i>, SF<i><sub>n</sub></i><sup>+</sup>, and SF<i><sub>n</sub></i><sup>-</sup> for <i>n</i> = 1−6
Charles W. Bauschlicher
Alessandra Ricca
10.1021/jp981084p.s001
https://acs.figshare.com/articles/journal_contribution/Accurate_Heats_of_Formation_for_SF_i_sub_n_sub_i_SF_i_sub_n_sub_i_sup_sup_and_SF_i_sub_n_sub_i_sup_-_sup_for_i_n_i_1_6/3726849
Accurate heats of formation are computed for
SF<i><sub>n</sub></i>, SF<i><sub>n</sub></i><sup>+</sup>,
and SF<i><sub>n</sub></i><sup>-</sup>, for <i>n</i> =
1−6. The geometries and
vibrational frequencies are determined at the B3LYP level of theory.
The energetics are determined at the
CCSD(T) level of theory. Extrapolation to the basis set limit
is discussed. The temperature dependence of
the heat of formation, heat capacity, and entropy are computed for the
temperature range 300−4000 K and
fit to a polynomial.
1998-05-22 00:00:00
CCSD
B 3LYP level
SF n