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Õâ¸öÎÊÌâºÜ¼òµ¥£¬¿´ÓÐûÓÐpre-reacive complex. If not, this is a possibilty called barrierless reaction .
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However, I forgot to mention that you should calculate the energy using the higher level methods sush as QCISD, CCSD.
3Â¥2010-05-10 18:41:14
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Originally posted by lb1586551 at 2010-05-10 18:41:14:
However, I forgot to mention that you should calculate the energy using the higher level methods sush as QCISD, CCSD.

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4Â¥2010-05-10 19:30:53
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aylayl08(½ð±Ò+1):ллÌÖÂÛ 2010-07-07 16:24:32
Of course, you should calculate the single pint energy by the CCSD(T) theoretical method.
6Â¥2010-05-10 21:46:01
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NORM(A)=   0.11294138D+01
Iteration Nr.  45
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DE(Corr)= -0.63442728     E(CORR)=     -197.83522010     Delta=-1.77D-06
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