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Calculations with BP86 are not very reliable for open shell species such as these.

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csfn(½ð±Ò+2,VIP+0):thx 10-22 22:29
lei0736(½ð±Ò+2,VIP+0):лл 10-23 10:23
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Originally posted by Ìì¿Õ¿Õ at 2009-10-22 22:09:


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yflchx

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csfn(½ð±Ò+2,VIP+0):thx much 10-22 17:13
lei0736(½ð±Ò+2,VIP+0):лл 10-23 10:21
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Originally posted by yflchx at 2009-10-22 17:02:
ÕæÕýÊʺÏopen-shell speciesµÄÓ¦¸ÃÊÇMCSCF°É£¬Ãܶȷºº¯·½·¨»ù±¾Éϲ»ÐС£

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csfn(½ð±Ò+2,VIP+0):good 10-22 17:29
lei0736(½ð±Ò+2,VIP+0):лл 10-23 10:21
ÒýÓûØÌû:
Originally posted by csfn at 2009-10-22 17:13:



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