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fatpig8832
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baiyuefei(½ð±Ò+25): 2011-08-09 19:47:39
Сºì¶¹(½ð±Ò+3): ¸Ðл½»Á÷ 2011-08-10 15:41:56
baiyuefei(½ð±Ò+25): 2011-08-09 19:47:39
Сºì¶¹(½ð±Ò+3): ¸Ðл½»Á÷ 2011-08-10 15:41:56
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New derivatives 1 and 2 (of the ground state) are optimized at B3LYP/6-31++G(d, p) level. ÎÒ²»ÖªµÀÄãµÄground stateÊÇ1»¹ÊÇ2£¬»¹ÊÇÁ½¸ö¶¼ÊÇ£¬Äã×Ô¼º¶¨°É... |
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baiyuefei
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3Â¥2011-08-09 15:36:13
michaelHF
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baiyuefei(½ð±Ò+25): 2011-08-09 19:47:44
gmy1990(½ð±Ò+2): 2011-08-09 22:59:02
baiyuefei(½ð±Ò+25): 2011-08-09 19:47:44
gmy1990(½ð±Ò+2): 2011-08-09 22:59:02
| The ground state structures of the new derivatives 1 and 2 were optimized using Becke¡¯s three parameter hybrid exchange-correlation functional (B3LYP) with the 6-31++G** basis set [26]. |
4Â¥2011-08-09 17:42:43
fatpig8832
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Сºì¶¹(½ð±Ò+2): лл»Ø´ðÎÊÌâ 2011-08-10 15:41:27
Сºì¶¹(½ð±Ò+2): лл»Ø´ðÎÊÌâ 2011-08-10 15:41:27
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Æäʵ£¬À¨ºÅÀïµÄ²¿·Ö£¨of the ground state) ¿ÉÒÔÊ¡ÂÔ...ͨ³£ÎÒÃÇ˵ground state£¬¾ÍÊÇÖ»ÓÐÒ»¸öground state£¬ÎÒ²»Çå³þ1ºÍ2ÄĸöÊÇground state£¬ËùÒÔÖ»ºÃÁýͳµØÐ´ ¡°ËüÃǶ¼ÊÇÔÚÕâ¸ö¼ÆËãˮƽÏÂÓÅ»¯µÄ¡±... Èç¹ûÄãÔÚǰÎÄÒѾ˵Ã÷ÁËÄĸöÊÇground state£¬ÄÇôÕâÀï¾Í²»ÓÃдʲôground stateÁË |
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