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[ Last edited by yjcmwgk on 2009-11-29 at 20:30 ]
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crystalzjy(½ð±Ò+10,VIP+0):лл°¡ 11-10 17:16
yjcmwgk(½ð±Ò+1,VIP+0): 11-10 18:53
ahlrichs basis sets
TZV=triple-zeta valence
pp=three sets of first polarization functions on all atoms including hydrogens
def2=new polarizaition functions
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