TY - JOUR
T1 - Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies
AU - Martin, Jan M.L.
AU - Sundermann, Andreas
AU - Fast, Patton L.
AU - Truhlar, Donald G.
PY - 2000/7
Y1 - 2000/7
N2 - A new, and more accurate set of parameters for estimating the core correlation binding energy for molecules containing H, Li, Be, B, C, N, O, F, Al, Si, P, S, and Cl are introduced. It is demonstrated that the mean unsigned error in the estimate of the sum of these contributions is a factor of 6-12 smaller than the values being fit. As a result, it is possible to estimate most of the error caused by these effects in thermochemical calculations at negligible cost.
AB - A new, and more accurate set of parameters for estimating the core correlation binding energy for molecules containing H, Li, Be, B, C, N, O, F, Al, Si, P, S, and Cl are introduced. It is demonstrated that the mean unsigned error in the estimate of the sum of these contributions is a factor of 6-12 smaller than the values being fit. As a result, it is possible to estimate most of the error caused by these effects in thermochemical calculations at negligible cost.
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U2 - 10.1063/1.481960
DO - 10.1063/1.481960
M3 - Article
AN - SCOPUS:0034224392
SN - 0021-9606
VL - 113
SP - 1348
EP - 1358
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 4
ER -