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(b) Additions to the force field (in units as in ADF's AMBER95.ff): Cl, Mo, and Ru van der Waals parameters from UFF: Rappe, A. K.; Casewit, C. J.; Colwell, K S.; Goddard, W. A., III; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024-10035.
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23144442268
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note
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Mo-N*-CA-CA = 0.383 (periodicity 3).
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78
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23144447541
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note
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Using two polarization functions (basis set V or TZ2P) and a quasi-relativistic approach instead of ZORA.
-
-
-
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82
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23144467167
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note
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Using an extra d-polarization function on the LANL2DZ ECP and 6-31G* for all other elements.
-
-
-
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84
-
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23144451473
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note
-
For example, the lowest energy irons-fused TBP metallacycle isomer, cis-8-back-anti-R, is 24.2 kcal/mol less stable than the cis-fused isomer; the energe difference with respect to 7-anti amounts to 29.5 kcal/mol. The trans isomers of various SQP isomers 9 are > 10 kcal/mol less stable than the cis isomers.
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85
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23144441877
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note
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-1.
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