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0.9668

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¹þ¹þ£¬ÎÒ¸Õ²é¹ýÊÇ0.9679£¬ÕâÊÇ2011ÄêһƪרÃÅÌÖÂÛÓ°ÏìÒò×ÓµÄÎÄÕÂÉÏдµÄ£¬2010ÄêǰҲÓÐÎÄÕÂдµÄÊÇO.967»ò0.9679¡£ÓÐһƪÎÄÕÂдµÄÊÇ0.9613£¨800ÒÔÉÏ£©£¬1.0013£¨80O²¨ÊýÒÔÏ£©ÎÒÒ²¾À½áÄØ£¬¸Ð¾õ0.9679×î¿¿Æ×£¬ÎÄÏ×ÖгöÏÖ´ÎÊý×î¶à
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Captain-Jack: ½ð±Ò+1, ¡ïÓаïÖú, ллÁ˰¡ 2012-06-05 08:22:08
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20928140(½ð±Ò+4):3Q! 2010-12-23 12:33:17
scale factor: 0.9679
J. Phys. Chem. A 2005, 109, 2937 2941
The 6-311 G(d,p) basis set is found to give
almost converged frequencies for most molecules, and we conclude that our optimum scaling factors are
valid for the basis sets 6-311G(d,p) to6-311 G(3df,3pd). The new scale factors are 0.9679 for vibrational
frequencies, 1.0100 for low-frequency vibrations, and 0.9877 for zero-point vibrational energies.
Atmos. Chem. Phys., 9, 3357¨C3369, 2009ÕâÆªÎÄÕÂÀïÒ²Óõ½Õâ¸öscale factor£¬¿´Table 2£¬ A scaling factor of 0.967 has been used in the UB3LYP/6-
311++G(3df,3pd) frequency calculations.
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4Â¥2012-06-04 00:20:16
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ldzh0531

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Captain-Jack

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5Â¥: Originally posted by ldzh0531 at 2012-06-04 21:04:59
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zhangji3013

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Captain-Jack

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7Â¥: Originally posted by zhangji3013 at 2012-06-05 15:02:23
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