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MP2 = -188.1179592                                                    Single point energy

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Zero-point correction=                           0.011399 (Hartree/Particle)        ZPE
Thermal correction to Energy=                    0.014052
Thermal correction to Enthalpy=                  0.014997
Thermal correction to Gibbs Free Energy=        -0.009341
Sum of electronic and zero-point Energies=           -188.106560                        E0
Sum of electronic and thermal Energies=              -188.103907                          E
Sum of electronic and thermal Enthalpies=            -188.102963                          H
Sum of electronic and thermal Free Energies=         -188.127300                        G

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hyshun7017

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4Â¥: Originally posted by xchem6628 at 2012-03-30 11:41:35:
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E=CCSD(T) [-188.2207503]  +  Zero-point correction [0.011399]
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1. Org. Lett. 2003, 5, 1249  ºÍ  Org. Lett. 2006, 6, 4273  ÕâÁ½ÆªÎÄÏ×£¬×÷Õß½øÐйý¶É̬ÄÜÁ¿µÄ±È½Ïʱ£¬Ê¹ÓõÄÊÇ E0 µÄÄÜÁ¿µÄ¶Ô±È¡£

2. ÔÚ Org. Lett. 2006, 8, 1513 ÕâÆªÎÄÏ×ÖУ¬¶ÔÓÚ¹ý¶É̬ÄÜÁ¿µÄ¶Ô±È£¬×÷ÕßÈ´ÊÇÓÃEnthalpy ½øÐбȽϵġ£ÎªÊ²Ã´´ËƪÎÄÕ²»Óà E0 ½øÐÐÄÜÁ¿µÄ¶Ô±È£¿

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5Â¥2012-03-30 13:35:36
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xchem6628

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ÒýÓûØÌû:
5Â¥: Originally posted by hyshun7017 at 2012-03-30 13:35:36:
E=CCSD(T)   +  Zero-point correction
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1. Org. Lett. 2003, 5, 1249  ºÍ  Org. Lett. 2006, 6,  ...

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