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- W2022732646 abstract "Total geometry optimizations are reported for Cr(CO)6, HMn(CO)5, Fe(CO)5, Ni(CO)4, Cr(C6H6)2, Fe(C5H5)2, Ni(C4H4)2, Cr(NO)4, (C5H5)Mn(CO)3, and (C6H6)Cr(CO)3. A variety of basis sets were examined, and, based on the results, a relatively compact and accurate basis set is proposed. The differences between the calculated and experimental metal-carbonyl, metal-benzene, and metal-nitrosyl bond distances average 0.03, 0.08, and 0.07 A, respectively. Calculated metal-cyclopentadienyl bond lengths were found to be an average of 0.15 A longer than experimental bond lengths. Addition of electron correlation at the perfect pairing GVB level reduced the average difference in the metal-cyclopentadienyl bond length to 0.08 A." @default.
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- W2022732646 date "1987-03-12" @default.
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- W2022732646 title "Geometry optimization of organometallic complexes: A study of basis sets" @default.
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- W2022732646 doi "https://doi.org/10.1002/qua.560320749" @default.
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