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Éó¸åÈ˵ÄÒâ¼û£ºThe first sentence of section "2.4" should be recomposed.

Molecular structures of new derivatives 1 and 2 in the ground state were optimized by a basis of density functional theory (DFT) method using Becke¡¯s three parameter hybrid exchange-correlation functional (B3LYP) with a 6-31++G** basis set [26].

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[ Last edited by baiyuefei on 2011-8-9 at 13:38 ]
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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
New derivatives 1 and 2 (of the ground state) are optimized at B3LYP/6-31++G(d, p) level.

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baiyuefei

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2Â¥: Originally posted by fatpig8832 at 2011-08-09 14:45:52:
New derivatives 1 and 2 (of the ground state) are optimized at B3LYP/6-31++G(d, p) level.

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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
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
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fatpig8832

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Сºì¶¹(½ð±Ò+2): лл»Ø´ðÎÊÌâ 2011-08-10 15:41:27
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3Â¥: Originally posted by baiyuefei at 2011-08-09 15:36:13:
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