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It depends on your system and the power of your computer. I usually use MP2/6-311G(d,p) for systms just include C, H and O.
2Â¥2011-05-18 23:41:10
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L. Goodman and R. R. Sauers, J. Comp. Chem. 28, 269 (2007).

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liuyusuc

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7Â¥2011-05-21 12:01:36
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fichte

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Сºì¶¹(½ð±Ò+2): ¸Ðл²ÎÓë 2011-05-24 14:58:52
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Originally posted by liuyusuc at 2011-05-21 12:01:36:
¶àлÄãÃÇÓÐÒâÒåµÄÌÖÂÛ£¬Ñ§Ï°ÁË£¡£¡£¡¿ÉÊÇÎÒÔÚ¼ÆËãµÄʱºò£¬Ôõô·¢ÏÖ²ÉÓÃÏàͬµÄ»ù×é,HFºÍMP2µÄ¼ÆËã½á¹ûËùµÃµ½µÄNBOµçºÉÊýÖµÊÇÍêȫһÑùµÄÄØ£¿Çë½Ìһϣ¡

mp2 ->  density=mp2
Tellmethestoryofyoursoul.Lookatmewithoutturningyoureyesaway.YouthinkthatIamnon-existent.
8Â¥2011-05-21 12:22:16
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liuyusuc

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9Â¥2011-05-24 13:14:36
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liuyusuc

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