TY - JOUR
T1 - Simple approximation of core-correlation effects on binding energies
AU - Fast, Patton L.
AU - Truhlar, Donald G
PY - 1999/5/20
Y1 - 1999/5/20
N2 - We present a method for estimating the core-correlation contribution to the binding energy of molecules without electronic structure calculations. The method is parametrized for molecules containing H, Li, Be, B, C, N, O, F, AI, Si, P, S, and Cl. This method can be used for the prediction and estimation and thermochemical properties of large molecules.
AB - We present a method for estimating the core-correlation contribution to the binding energy of molecules without electronic structure calculations. The method is parametrized for molecules containing H, Li, Be, B, C, N, O, F, AI, Si, P, S, and Cl. This method can be used for the prediction and estimation and thermochemical properties of large molecules.
UR - http://www.scopus.com/inward/record.url?scp=0001327963&partnerID=8YFLogxK
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U2 - 10.1021/jp9901949
DO - 10.1021/jp9901949
M3 - Article
AN - SCOPUS:0001327963
SN - 1089-5639
VL - 103
SP - 3802
EP - 3803
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 20
ER -