暮光边缘 发表于 2017-3-21 10:31
同作者发邮件联系过了，是因为加了一些关键词导致的，对方回复很耐心
同时也谢谢你的耐心回复

客气了

jiangning198511 发表于 2017-3-21 08:19
一个建议是给作者发邮件问问，但会不会回复就不知道了

同作者发邮件联系过了，是因为加了一些关键词导致的，对方回复很耐心
同时也谢谢你的耐心回复

暮光边缘 发表于 2017-3-20 17:09
这篇文献是以实验为主，计算来研究机理的，没有给出单电子占据情况，请问要是这方面问题的话会有哪些常见 ...

一个建议是给作者发邮件问问，但会不会回复就不知道了

暮光边缘 发表于 2017-3-20 16:31
0.02 A.U.

是不是占据出了问题，你有没有用高斯VIEW看看单电子的占据情况，是否和文献保持一致？

jiangning198511 发表于 2017-3-20 16:16
你的结果和文献差多少

0.02 A.U.

暮光边缘 发表于 2017-3-20 15:41
你好，结构是copy原支持文献中的，但结果确实不是计算完单点后的SCF DONE这项的能量，有些困惑，上传了 ...

你的结果和文献差多少

jiangning198511 发表于 2017-3-20 12:23
应该是单点能，你要保证几何结构和文献的一样。

你好，结构是copy原支持文献中的，但结果确实不是计算完单点后的SCF DONE这项的能量，有些困惑，上传了原文，还望解答

暮光边缘 发表于 2017-3-20 11:00
顺便还有个小问题请教下
[a] The electronic energy calculated by B3LYP in gas phase.  The electronic  ...

应该是单点能，你要保证几何结构和文献的一样。

关于MECP 请看这个博客，写的非常详细
http://sobereva.com/286

顺便还有个小问题请教下
[a] The electronic energy calculated by B3LYP in gas phase. [b] The electronic energy calculated by N12 in chloroform solvent.
像以上注释中 electronic energy 的能量是指单点能吗？自己重复了下并不能符合文献数值，高斯版本是相同
下面一段是文章中对计算部分的描述，是我的理解错误了吗？请教各位 谢谢
All the density functional theory (DFT) calculations were carried out with the GAUSSIAN 09 series of programs.
DFT method B3-LYP3,4 with a standard 6-31G(d) basis set (SDD basis set for Ru) was used for geometry optimizations.
Harmonic frequency calculations were performed for all stationary points to confirm them as a local minima or transition
structures and to derive the thermochemical corrections for the enthalpies and free energies. The minimum energy
crossing point (MECP) in this work were located with the code developed by Harvey and co-workers at a B3-LYP/6-
31G(d) level.5-7 N12 functional,8 which could give more accurate energetic information, is used to calculate single point
energies. Solvent effects were considered by single point calculations on the gas-phase stationary points with a SMD
continuum solvation model.9-11 The larger basis set 6-311+G(d, p) (SDD for Ru) is used in the solvation single point
calculations. The energies given in this work are the N12 calculated Gibbs free energies in chloroform solvent.