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Calculation of the vertical ionization potentials of oxygen difluoride, difluoramine, and difluoromethane by configuration interaction

โœ Scribed by Stephen R. Langhoff; Delano P. Chong

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
517 KB
Volume
55
Category
Article
ISSN
0301-0104

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The vcrtlcat lonlz;lhon pokntlalsof Or\*, HNrz and Cl12r2 wcrc colnputcd by Raylclgb-SLhrodlnfcr purturbatlon corrcchons to Koopmans' theorem. Compxrlson of the rvcragc absolute devlatlon of 21 lomzahon potcnt!dls from c\pcrlmcnt lndlcates ngndiunt nnprovcmcnt over prcvlous large-scale frozcn-orbnal

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The vertical ionization potentials of nine small molecules were computed by the deMon density functional program and different versions of the transition-state method and the results were compared with earlier calculations and with experiment. The average absolute deviation of the 38 computed ioniza