Performance of the semiempirical PM3 (tm
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Bosque, RamοΏ½n; Maseras, Feliu
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Article
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2000
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John Wiley and Sons
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English
β 294 KB
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The geometries of three different sets of transition metal compounds are optimized with the semiempirical PM3 (tm) method. The systems under test are: (i) products of cyclometallation, like [Pd{C 6 H 4 [CH(Me)NH 2 ]}Br(PPh 3 )], (ii) molecular dihydrogen complexes, like [W(CO) 3 (H 2 )(PR 3 ) 2 ], a