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6Â¥: Originally posted by mengxiang9251 at 2014-04-10 15:59:36
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gmy1990: ½ð±Ò+1 2014-04-11 03:42:14
mengxiang9251: ½ð±Ò+5, ¡ïÓаïÖú 2014-04-14 15:59:15
B3LYP·½·¨¼ÆËãÓ¦¸ÃÒ²±È½Ï¿ì£¬Äã¿ÉÒÔB3LYP¼ÆËãÖ®ºó±È½Ïһϣ¬ËµÃ÷ÄãʹÓ÷½·¨µÄÓŵ㡣
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gmy1990: ½ð±Ò+3 2014-04-11 03:42:24
mengxiang9251: »ØÌûÖö¥ 2014-04-14 16:41:23
ÕâÀïÓнâÊÍ£ºMPWB1K (6) is hybrid meta DFT method for kinetics.
http://comp.chem.umn.edu/info/DFT.htm#mpwb1k_and_mpw1b95

6. Zhao, Y. and Truhlar, D. G. (2004) Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions, J. Phys. Chem. A 108, 6908.

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