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tacktwo

гæ (СÓÐÃûÆø)


[½»Á÷] Dmol3¹ý¶É̬outmol

Çë½Ìϸ÷λ  ÓÐûÓÐÓöµ½¹ý¼ÆËã¹ý¶É̬µÄʱºòoutmolÀïÓÐʱ»áÓÐÄÜÀÝ  ·´Ó¦ÄÜÁ¿  ¶øÓÐʱûÓУ¬ÈçÏ£º
   Summary of TS calculation
     Energy of reactant           :      -1356.2138652 Ha
     Energy of product            :      -1356.1773421 Ha
     Energy of transition state   :      -1356.1738097 Ha
     Location of transition state :            0.55601
     Energy of reaction           :             22.919 kcal/mol
     Energy of barrier            :             25.135 kcal/mol
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» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

witnessmiao

ľ³æ (³õÈëÎÄ̳)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
TS¼ÆËã³É¹¦µÄÁ˲ŻáÓе쬲»³É¹¦outmolÖ»ÓÐEnergy of reactant           :      -1356.2138652 Ha
     Energy of product            :      -1356.1773421 Ha
     Energy of transition state   :      -1356.1738097 Ha
     Location of transition state :            0.55601
     Energy of reaction           :             22.919 kcal/mol   Õ⼸Ïî
2Â¥2013-09-18 17:11:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

songqilong87

½ð³æ (ÖøÃûдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ËäÈ»²»¶®£¬Â·¹ýÁË£¬»¹ÊǶ¥Ò»ÏÂ
3Â¥2013-09-18 18:35:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tacktwo

гæ (СÓÐÃûÆø)


ÒýÓûØÌû:
2Â¥: Originally posted by witnessmiao at 2013-09-18 17:11:22
TS¼ÆËã³É¹¦µÄÁ˲ŻáÓе쬲»³É¹¦outmolÖ»ÓÐEnergy of reactant           :      -1356.2138652 Ha
     Energy of product            :      -1356.1773421 Ha
     Energy of transition state   :      -1356 ...

Êdzɹ¦ÁË  µ«ÊÇûÓÐ
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