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- ÔÚÏß: 48.3Сʱ
- ³æºÅ: 1050770
- ×¢²á: 2010-07-02
- ÐÔ±ð: GG
- רҵ: quantum chemistry/photoc
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heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-07-08 13:34:24
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-07-08 13:34:24
| Why not try both of them and see the difference? Then you can consider both the accuracy and computation cost. |
2Â¥2010-07-08 00:35:05
liujodan
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- Ìû×Ó: 655
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- ³æºÅ: 809913
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- ÐÔ±ð: GG
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heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-07-08 13:34:32
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-07-08 13:34:32
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3Â¥2010-07-08 08:48:31
seainthesky
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- ½ð±Ò: 83.6
- ºì»¨: 1
- Ìû×Ó: 40
- ÔÚÏß: 48.3Сʱ
- ³æºÅ: 1050770
- ×¢²á: 2010-07-02
- ÐÔ±ð: GG
- רҵ: quantum chemistry/photoc
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heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-07-08 13:34:40
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-07-08 13:34:40
| Some people argue that partial atomic charges are not observable . In this case, it might not easy to find experimental results. |
4Â¥2010-07-08 09:51:16
lihb734
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- Ìû×Ó: 3107
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- ³æºÅ: 448403
- ×¢²á: 2007-11-01
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
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heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-07-08 13:34:48
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-07-08 13:34:48
| Mulliken µçºÉ¶Ô»ù×éµÄÒÀÀµÐԺܴó£¬ÎªÊ²Ã´²»ÓÃ×ÔÈ»µçºÉÁË£¿ pop=npa |

5Â¥2010-07-08 10:00:07
ter20
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- ½ð±Ò: 6026.5
- É¢½ð: 99
- ºì»¨: 6
- Ìû×Ó: 426
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- ³æºÅ: 541263
- ×¢²á: 2008-04-07
- ÐÔ±ð: GG
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aylayl08(½ð±Ò+1):ллÌÖÂÛ 2010-07-08 15:55:06
aylayl08(½ð±Ò+1):ллÌÖÂÛ 2010-07-08 15:55:06
| »ù×é×ÔÈ»ÊÇ´óÒ»µãºÃ£¬ÔÚûÓÐʵÑéÊý¾Ý¶Ô±ÈµÄǰÌáÏ |
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wang0912302
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- Ìû×Ó: 925
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- ×¢²á: 2009-11-24
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aylayl08(½ð±Ò+1):ллÌÖÂÛ 2010-07-08 15:54:53
aylayl08(½ð±Ò+1):ллÌÖÂÛ 2010-07-08 15:54:53
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7Â¥2010-07-08 11:57:25
sobereva
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- ºì»¨: 217
- Ìû×Ó: 1241
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- ×¢²á: 2006-09-23
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heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-07-08 13:35:07
zhou2009(½ð±Ò+3): 2010-07-08 17:37:02
liujodan(½ð±Ò+3): 2010-07-12 08:07:30
heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-07-08 13:35:07
zhou2009(½ð±Ò+3): 2010-07-08 17:37:02
liujodan(½ð±Ò+3): 2010-07-12 08:07:30
| MullikenµçºÉ¸ù±¾²»Ëæ»ù×éÔö´ó¶øÊÕÁ²£¬ÕâÊÇMullikenÖÂÃüȱµãÖ®Ò»£¬ÓÃÈκλù×é¶¼ÎÞ¼ÃÓÚÊ£¬Óôó»ù×é¸üÊǰ׷ÑÁ¦Æø¡£ |
8Â¥2010-07-08 12:58:28
qzhaosdu
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- ºì»¨: 7
- Ìû×Ó: 1969
- ÔÚÏß: 263.5Сʱ
- ³æºÅ: 493351
- ×¢²á: 2008-01-10
- ÐÔ±ð: GG
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9Â¥2010-07-08 13:30:49
liujodan
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- ½ð±Ò: 1512.7
- É¢½ð: 86
- Ìû×Ó: 655
- ÔÚÏß: 162.4Сʱ
- ³æºÅ: 809913
- ×¢²á: 2009-07-16
- ÐÔ±ð: GG
- רҵ: ÎÞ»ú·Ç½ðÊô»ù¸´ºÏ²ÄÁÏ
10Â¥2010-07-12 21:22:42













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