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Temperature=              298.150000 Pressure=                      1.000000
E(ZPE)=                     0.042658 E(Thermal)=                    0.045529
E(QCISD(T))=              -40.405888 E(Empiric)=                   -0.024560
DE(Plus)=                  -0.000303 DE(2DF)=                      -0.019637
G1(0 K)=                  -40.407731 G1 Energy=                   -40.404859
G1 Enthalpy=              -40.403915 G1 Free Energy=              -40.425030
E(Delta-G2)=               -0.007721 E(G2-Empiric)=                 0.004560
G2(0 K)=                  -40.410891 G2 Energy=                   -40.408020
G2 Enthalpy=              -40.407075 G2 Free Energy=              -40.428191
DE(MP2)=                   -0.026434
G2MP2(0 K)=               -40.409664 G2MP2 Energy=                -40.406793
G2MP2 Enthalpy=           -40.405849 G2MP2 Free Energy=           -40.426964
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[ Last edited by 111222000 on 2012-7-9 at 10:16 ]
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ÒýÓûØÌû:
7Â¥: Originally posted by wangth0921 at 2012-07-12 06:49:39
¼×Í飺G2 Enthalpy=  G2(CH4)=            -40.407075
C-Ô­×Ó£ºG2 Enthalpy = G2(C) = CG2  (Òª×Ô¼ºË㣩+ E(SO) (²éG2»òG3ԭʼÎÄÏ׵õ½)
H-Ô­×Ó£ºG2 Enthalpy = G2(H)  (Òª×Ô¼ºË㣩

¼ÆËãCH4 --> C + 4HµÄìÊ ...

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[ Last edited by 111222000 on 2012-7-12 at 12:08 ]
9Â¥2012-07-12 10:53:16
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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
gmy1990: ½ð±Ò+1 2012-07-09 15:08:16
G2(0 K)=                  -40.410891      ¾ÍÊÇÄãµÄE0£¬Ò²¾ÍÊÇHF¡£
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2Â¥2012-07-09 13:13:00
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ÒýÓûØÌû:
2Â¥: Originally posted by ·ÉÐÐÄñ at 2012-07-09 13:13:00
G2(0 K)=                  -40.410891      ¾ÍÊÇÄãµÄE0£¬Ò²¾ÍÊÇHF¡£

¶àлָ½Ì¡£¡£¡£
3Â¥2012-07-09 14:04:51
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ÒýÓûØÌû:
4Â¥: Originally posted by chiweijie at 2012-07-09 20:34:04
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