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stalart
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 284 (´óѧÉú)
- ½ð±Ò: 1541.4
- ºì»¨: 9
- Ìû×Ó: 488
- ÔÚÏß: 129Сʱ
- ³æºÅ: 1986267
- ×¢²á: 2012-09-09
- רҵ: ÀíÂۺͼÆË㻯ѧ
7Â¥2013-06-19 12:37:33
stalart
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 284 (´óѧÉú)
- ½ð±Ò: 1541.4
- ºì»¨: 9
- Ìû×Ó: 488
- ÔÚÏß: 129Сʱ
- ³æºÅ: 1986267
- ×¢²á: 2012-09-09
- רҵ: ÀíÂۺͼÆË㻯ѧ
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gkf¸ß: ½ð±Ò+5 2013-06-17 21:48:55
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gkf¸ß: ½ð±Ò+5 2013-06-17 21:48:55
|
%Chk=Cl-20.chk # RHF/6-31G Opt Test [No Title] 0 1 C 0 -0.4018 0.3248 -1.7334 N 0 0.5407 1.6847 -1.0460 C 0 0.9861 1.2010 0.4661 N 0 0.3367 -0.1677 1.5241 C 0 -1.2602 -0.9082 1.4591 N 0 -2.5947 -0.4474 0.7237 C 0 -2.1226 -0.4811 -1.0685 N 0 -1.8762 -1.8435 -0.9421 C 0 -1.1419 -1.0978 0.0294 N 0 -1.4115 0.7016 0.0015 C 0 -0.0951 0.6520 -0.2045 N 0 0.5281 -0.4439 -1.0197 N 0 1.8532 -0.5041 -1.3121 O 0 2.1104 -1.3275 -2.3107 O 0 2.5733 -0.8755 -0.2666 N 0 -2.2607 1.5435 -0.6592 O 0 -3.4221 1.7086 -0.0497 O 0 -2.2532 1.9333 -1.9098 N 0 -2.8732 -2.6326 -0.4657 O 0 -2.5564 -3.7009 0.2413 O 0 -4.0928 -2.6853 -0.9808 N 0 -3.1480 0.6237 1.4172 O 0 -3.9392 -0.1205 2.2457 O 0 -2.1577 0.8151 2.4318 N 0 0.2101 0.4646 2.7206 O 0 0.5734 -0.5406 3.5271 O 0 1.4313 1.0294 2.6960 N 0 1.8528 1.9777 -1.2483 O 0 2.3574 3.0142 -0.6141 O 0 2.3772 1.7072 -2.4141 H 0 -0.3077 0.2372 -2.8428 H 0 1.0135 2.2308 1.0071 H 0 -1.3999 -1.7676 2.1507 H 0 -2.9792 -0.3839 -1.7888 H 0 -0.2597 -1.7860 0.2546 H 0 -0.2710 1.1077 0.7985 |
2Â¥2013-06-17 21:35:47
gcz952849979
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 1144.1
- Ìû×Ó: 94
- ÔÚÏß: 52.2Сʱ
- ³æºÅ: 1294950
- ×¢²á: 2011-05-13
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
4Â¥2013-06-17 22:00:10
gcz952849979
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 1144.1
- Ìû×Ó: 94
- ÔÚÏß: 52.2Сʱ
- ³æºÅ: 1294950
- ×¢²á: 2011-05-13
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
5Â¥2013-06-17 22:00:29














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