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         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u.
===================================================================================================

within unit  1
   1. BD (   1) C   1 - H   2        / 42. RY*(   2) N   3            0.63               1.39    0.026
   1. BD (   1) C   1 - H   2        / 70. RY*(   1) O   6             1.06              1.33    0.034
   1. BD (   1) C   1 - H   2        /121. BD*(   1) N   3 - H   5   4.04              0.98    0.056
   2. BD (   1) C   1 - N   3        / 70. RY*(   1) O   6             0.60     1.63    0.028
   .............
  .............
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[ Last edited by gaohongmei128 on 2008-5-7 at 11:11 ]
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sxguoch

Òø³æ (СÓÐÃûÆø)

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2Â¥2008-05-08 08:51:22
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gaohongmei128

½ð³æ (СÓÐÃûÆø)

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tsihu

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4Â¥2008-05-08 11:41:17
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maomao6972

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NBO·ÖÎö

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lei0736(½ð±Ò+2,VIP+0):лл
http://www.cup.uni-muenchen.de/oc/zipse/compchem/pop/nbo2.html

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gaohongmei128

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