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[求助] CBS-QB3輸出結(jié)果如何解讀

Temperature=             298.150000 Pressure=                      1.000000
E(ZPE)=                   0.058683 E(Thermal)=                   0.062949
E(SCF)=                -227.728574 DE(MP2)=                      -0.800933
DE(CBS)=                   -0.079819 DE(MP34)=                   -0.029611
DE(CCSD)=                -0.022414 DE(Int)=                      0.025223
DE(Empirical)=             -0.038189
CBS-QB3 (0 K)=          -228.615633 CBS-QB3 Energy=             -228.611367
CBS-QB3 Enthalpy=       -228.610423 CBS-QB3 Free Energy=       -228.642022

上面是CBS-QB3的輸出結(jié)果，請(qǐng)高手幫我詳細(xì)講解一下，上面的每項(xiàng)結(jié)果的意思。

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1樓 2012-04-11 19:53:21

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【答案】應(yīng)助回帖

CBS-QB3 (0 K): This is the total electronic energy as dened by the compound model,
including the zero-point energy scaled by the factor dened in the model.
CBS-QB3 Energy: This is the total electronic energy plus the internal thermal energy,
which comes directly from the thermochemistry output in the frequency part of the
output. The scaled zero-point energy is included.
CBS-QB3 Enthalpy: This is the total electronic energy plus Hcorr, as it is described
above with the unscaled zero-point energy removed. This sum is appropriate for calculating
enthalpies of reaction, as described below.
CBS-QB3 Free Energy: This is the total electronic energy plus Gcorr, as it is described
above, again with the unscaled zero-point energy removed. This sum is appropriate
for calculating Gibbs free energies of reaction, also as described below.

贊一下

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2樓2013-07-04 15:56:38

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