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"...the expectation values of spin operator were below 2.03 for all the triplet states"

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lixiaona158(½ð±Ò+1):лл²ÎÓë
lei0736(½ð±Ò+2,VIP+0):лл 5-18 22:31
lixiaona158(½ð±Ò+1,VIP+0): 5-19 08:34
lei0736(½ð±Ò+10,VIP+0):×ªÒÆ 5-19 19:43
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yuxuan1976

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lixiaona158(½ð±Ò+1):лл²ÎÓë
lixiaona158(½ð±Ò+1,VIP+0): 5-19 08:34
lei0736(½ð±Ò+2,VIP+0):лл 5-19 19:42
SCF Done:  E(RHF) =  -832.796812001     A.U. after   14 cycles
             Convg  =    0.7779D-08             -V/T =  2.0010
             S**2   =   0.0000
3Â¥2009-05-19 07:50:37
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lixiaona158

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4Â¥2009-05-19 08:38:27
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lei0736(½ð±Ò+2,VIP+0):лл 5-19 19:42
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Originally posted by lixiaona158 at 2009-5-19 08:38:
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5Â¥2009-05-19 10:49:53
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