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chenzhao6239

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jyzhao1982

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2Â¥2009-08-26 23:13:04
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chenzhao6239

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HOMO-LUMO¹ìµÀÃܶÈͼµÄ·ÖÎö

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yjr(½ð±Ò+2,VIP+0):лл£¡£¡ 8-27 08:52
HOMO is orbital number    31
  LUMO is orbital number    32

   29   -  13   a         -0.170996        -4.653     1.000
   30   +  17   a         -0.139516        -3.796     1.000
   31   +  18   a         -0.137601        -3.744     1.000
   32   -  14   a         -0.108096        -2.941     0.000
   33   -  15   a         -0.105790        -2.879     0.000
Orbital occupation is:
   18  a  ( 1) alpha and  13  a  ( 1) beta
3Â¥2009-08-27 07:44:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jianxian20

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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by chenzhao6239 at 2009-8-27 07:44:
HOMO is orbital number    31
  LUMO is orbital number    32

   29   -  13   a         -0.170996        -4.653     1.000
   30   +  17   a         -0.139516        -3.796     1.000
   31   +  ...

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4Â¥2009-08-27 10:11:00
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