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Red_Andy木虫 (小有名气)
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[求助]
一句话翻译
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However, for the MP2 method at this basis set level, the BSSE correction is larger than that of SCF and B3LYP。Here we found that the most accurate values given by CCSD(T) calculations with the MP2 and B3LYP geometries are in fact nearly identical to each other。The change of geometry from MP2 to B3LYP only leads to the energy variation of about 0.9 kJ/mol. This may be also due to the extreme flatness of the formic acid-water potential surface. 求翻译这段话。。。。。。 |
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nwsuafliu
木虫 (著名写手)
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Red_Andy: 金币+50, 翻译EPI+1, ★★★★★最佳答案 2013-04-02 10:32:17
Red_Andy: 金币+50, 翻译EPI+1, ★★★★★最佳答案 2013-04-02 10:32:17
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然而，对于该基组水平的MP2法，BSSE校正值比SCF和B3LYP的值大。我们发现，利用MP2和B3LYP法的几何构型进行的CSSD(T)计算给出的值最为精确，事实上两者几乎相等。MP2的几何构型改为B3LYP后，仅引起约0.9 kJ/mol的能量偏差。这可能归结于预测的甲酸-水表面的极端平坦性。 请内行指正！ |
2楼2013-04-02 09:40:26
