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zhaoyxcas

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The Laplacian and NBO numbers should be added to understand better the bonding situation of the new compounds.
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yanrding

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zhaoyxcas: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú 2012-11-27 15:53:36
cenwanglai: ½ð±Ò+2, ¹ÄÀø»ØÌû~ 2012-11-28 10:19:09
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2Â¥2012-11-26 18:17:12
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beefly

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cenwanglai: ½ð±Ò+2, ºÇºÇºÇ£¬ºÃÏñ¶¼¶ÔÉó¸åÈËÓгð~ 2012-11-28 10:18:15
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beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
3Â¥2012-11-26 20:54:00
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zhaoyxcas

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3Â¥: Originally posted by beefly at 2012-11-26 20:54:00
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4Â¥2012-11-27 15:52:10
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zhaoyxcas

¾èÖú¹ó±ö (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by yanrding at 2012-11-26 18:17:12
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LaplacianɶµÄÓ¦¸ÃÊôÓÚAIM·ÖÎöµÄ·¶³ë£¬¿ÉÒÔ¿´¿´multiwfnÈí¼þµÄ½éÉÜÀïÃæÓ¦¸ÃÓв¢¼ÆËã³öÀ´¡£

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5Â¥2012-11-27 15:53:26
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zhaoyxcas

¾èÖú¹ó±ö (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by beefly at 2012-11-26 20:54:00
Èç¹ûÊÇ·ÖÎö¹ý¶ÉÔªËØ»òÕßÖØÔªËØ£¬LaplacianºÁÎÞÒâÒ壬¿ÉÒÔһשÅĹýÈ¥£¬´ò»÷Éó¸åÈ˵ÄÏùÕÅÆøÑ棬׳ÎÒ¹úÍþ¡£

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6Â¥2012-11-27 15:54:56
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weiyin1977

½ð³æ (СÓÐÃûÆø)

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cenwanglai: ½ð±Ò+2, лл 2012-11-28 10:18:32
zhaoyxcas: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú, àÅ£¬Ð»Ð»ÁË 2012-11-28 16:31:54
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