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daifuning

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С·¶·¶1989

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ben_ladeng: ½ð±Ò+1, ÐÁ¿àÁË 2016-07-20 22:04:08
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http://sobereva.com/176
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It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
2Â¥2016-07-18 15:32:46
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fubest

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

3Â¥2016-07-19 13:14:38
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daifuning

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by С·¶·¶1989 at 2016-07-18 15:32:46
¾ßÌåµÄÎÒ²»Ì«¶®¹þ
http://sobereva.com/176
Õâ¸öÀïÃæÓиö¶àÖÐÐļü¼¶µÄ·½Ê½£¬Äã¿ÉÒÔ¿´¿´ÓÐûÓаïÖú

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4Â¥2016-07-20 16:26:50
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daifuning

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by fubest at 2016-07-19 13:14:38
ËãNBO£¬Ã²ËƾͿÉÒÔÁË

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5Â¥2016-07-20 16:26:58
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lgc020305

Òø³æ (ÕýʽдÊÖ)

̸̸NBOÖÐÓÃbndidx¹Ø¼ü´ÊÊä³öµÄÈýÖÖ¼ü¼¶
ÎÄ/Sobereva   
http://sobereva.com/74
6Â¥2016-07-21 02:03:21
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lgc020305

Òø³æ (ÕýʽдÊÖ)

For Gaussian 09

http://www.gaussian.com/g_tech/g_ur/k_population.htm

Sample NBO 3 Input. The following input file requests a bond order analysis using NBO 3:

# B3LYP/6-31G(d,p) Pop=NBORead

Example of NBO bond orders

0  1
C     0.000000    0.665676    0.000000
H     0.919278    1.237739    0.000000
H    -0.919239    1.237787    0.000000
C     0.000000   -0.665676    0.000000
H    -0.919278   -1.237739    0.000000
H     0.919239   -1.237787    0.000000

$nbo bndidx $end
7Â¥2016-07-21 02:07:11
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