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cwdong8309铜虫 (初入文坛)
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[求助]
CBS-QB3输出结果如何解读
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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的输出结果，请高手帮我详细讲解一下，上面的每项结果的意思。 |
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chongsleep
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【答案】应助回帖
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CBS-QB3 (0 K): This is the total electronic energy as de ned by the compound model, including the zero-point energy scaled by the factor de ned 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. |
2楼2013-07-04 15:56:38