TY - JOUR
T1 - Surprisingly high accuracy of ECP methods for predicting Fe-C bond dissociation energies of FeCH3+, FeCH2 + and FeCH+
AU - Veldkamp, Achim
AU - Frenking, Gernot
PY - 1992
Y1 - 1992
N2 - Theoretical studies using the extended effective core potential developed by Hay and Wadt (HW3) with a triply-split valence basis set at Fe and 6-31G(d) at C and H predict dissociation energies, ED,0, for FeCH n+ (n = 1,2,3) at the PMP4/HW3TZ, 6-31G(d) level which are in satisfactory agreement with experiment.
AB - Theoretical studies using the extended effective core potential developed by Hay and Wadt (HW3) with a triply-split valence basis set at Fe and 6-31G(d) at C and H predict dissociation energies, ED,0, for FeCH n+ (n = 1,2,3) at the PMP4/HW3TZ, 6-31G(d) level which are in satisfactory agreement with experiment.
UR - http://www.scopus.com/inward/record.url?scp=37049070866&partnerID=8YFLogxK
U2 - 10.1039/C39920000118
DO - 10.1039/C39920000118
M3 - 文章
AN - SCOPUS:37049070866
SN - 0022-4936
SP - 118
EP - 120
JO - Chemical Communications
JF - Chemical Communications
IS - 2
ER -