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#p opt b3lyp/6-31g(d) geom=connectivity Field=z+6o Opt=Z-Matrix NoSymm

B2Ti-c2v Z-Matrix optimization

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zml2009

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2Â¥2012-11-02 11:37:23
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zdgclf

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ÀîÏþÈÞ: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2012-11-02 15:53:17
ÄãÊ×ÏÈÈ·¶¨Ò»ÏÂÄã´øµÄµçºÉ¶ÔÂð£¿ÎÒÔÚûÓмӵ糡µÄÇé¿öÏÂÊÔÁËÊÔ»¹ÊDz»ÐУ¬ÔÚ´øÁË-2¼ÛµÄµçºÉºóÓÅ»¯£¬¿ÉÒÔ½øÐУ¡
3Â¥2012-11-02 15:08:01
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zdgclf

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ÀîÏþÈÞ: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2012-11-02 15:53:28
ÒýÓûØÌû:
3Â¥: Originally posted by zdgclf at 2012-11-02 15:08:01
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4Â¥2012-11-02 15:11:44
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hakuna

ľ³æ (ÖªÃû×÷¼Ò)

ÒýÓûØÌû:
2Â¥: Originally posted by zml2009 at 2012-11-02 11:37:23
Field=z+6o Ó¦¸ÃÊÇ60£¬¼ÓÈëoptÃüÁî¼ÆËãºÜºÄʱ£¡

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5Â¥2012-11-03 10:31:44
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