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zhou2009(½ð±Ò+5): 2011-06-17 20:19:37
he following ORCA input will do the required steps for a
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% method
Exchange X_B88
Correlation C_LYP
LDAopt C_VWN3
ScalHFX = 0.6025
ScalDFX = 0.3975
ScalMP2c = 0.2731
ScalLDAc = 0.7950
ScalGGAc = 0.7950
end
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zhou2009(½ð±Ò+5): 2011-06-17 17:17:17
gmy1990(½ð±Ò+3): 2011-06-17 18:12:24
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zmcommon(½ð±Ò+10): ллÇ×~~~ 2011-06-17 20:22:48
ÖÁÓÚÑ¡ÓÃÄĸö·ºº¯ ¿ÉÒԲο¼Õ⼸¸ö×ÛÊö
Org Biomol Chem 2007, 5, 741
Acc Chem Res 2008, 41, 157
J Chem Phys 2009, 130, 124105
J Phys Org Chem 2009, 22, 1127
J Chem Phys 2009, 131,224104
WIREs Comput Mol Sci 2011, 1, 211
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