Info: Bond types are assigned for valence state 2 with penalty of 1
Unknown bond type for BOND(C1-C3:Ar), assuming it is a single bond
Unknown bond type for BOND(C1-C15:Ar), assuming it is a single bond
Unknown bond type for BOND(C2-C4:Ar), assuming it is a single bond
Unknown bond type for BOND(C2-C14:Ar), assuming it is a single bond
Unknown bond type for BOND(C3-C4:Ar), assuming it is a single bond
Unknown bond type for BOND(C6-C7:Ar), assuming it is a single bond
Unknown bond type for BOND(C6-C8:Ar), assuming it is a single bond
Unknown bond type for BOND(C7-C9:Ar), assuming it is a single bond
Unknown bond type for BOND(C8-C12:Ar), assuming it is a single bond
Unknown bond type for BOND(C9-C13:Ar), assuming it is a single bond
Unknown bond type for BOND(C11-N17:Ar), assuming it is a single bond
Unknown bond type for BOND(C12-C13:Ar), assuming it is a single bond
Unknown bond type for BOND(C14-C15:Ar), assuming it is a single bondRunning: /gaowei/amber16/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac
Info: Bond types are assigned for valence state 2 with penalty of 1
Unknown bond type for BOND(C1-C3:Ar), assuming it is a single bond
Unknown bond type for BOND(C1-C15:Ar), assuming it is a single bond
Unknown bond type for BOND(C2-C4:Ar), assuming it is a single bond
Unknown bond type for BOND(C2-C14:Ar), assuming it is a single bond
Unknown bond type for BOND(C3-C4:Ar), assuming
it is a single bond
Unknown bond type for BOND(C6-C7:Ar), assuming it is a single bond
Unknown bond type for BOND(C6-C8:Ar), assuming it is a single bond
Unknown bond type for BOND(C7-C9:Ar), assuming it is a single bond
Unknown bond type for BOND(C8-C12:Ar), assuming it is a single bond
Unknown bond type for BOND(C9-C13:Ar), assuming it is a single bond
Unknown bond type for BOND(C11-N17:Ar), assuming it is a single bond
Unknown bond type for BOND(C12-C13:Ar), assuming it is a single bond
Unknown bond type for BOND(C14-C15:Ar), assuming it is a single bondRunning: /gaowei/amber16/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac
1 – Given the size of the compounds studied her, I suggest the Author use a high level ab-initio calculations – CCSD(T) – to optimize the structures. They could validate then their DFT calculations using a more larger basis set.
这是审稿人给我的意见
A:
如果超过5个原子，建议用CCSD(T)优化是有病
Q:
估计“her”应该是“here”，“then”应该是“than”,我都看不懂他写的句子
This paper is devoted to the theoretical study of non-covalent interaction between Methacrolein and Methyl Vinyl Ketone with hydroperoxy radical.
The competition between several mechanisms has detailed and rate constant has been calculated. Optimization and vibrational frequency calculations have been done only at a meta GGA-hybrid functional (M06-2X) with a small size basis set 6-311++G(d,p) of Pople. Single-point calculations have been performed at CCSD(T)/6-311+G(2df,2pd)level.
A:
字号不要超过12
Q:
好的，不好意思，刚才是直接粘贴的
您说我该怎么改呀？
请给我一些建议，多谢了
对不起，没有来得及改字体
现在改了
我也觉得没什么问题，可是审稿人提出来了
怎么办呀？
I suggest two major works to improve this paper:
1 – Given the size of the compounds studied her, I suggest the Author use a high level ab-initio calculations – CCSD(T) – to optimize the structures. They could validate then their DFT calculations using a more larger basis set.
2 – The authors used the topological analysis in a minimalist way. I suggest that a complete topological analysis, at least in terms of the charge density topology. It should be completed by the orbital analysis.
This paper should be reconsidered after major revision.
Additional Questions:
Significance: Moderate (not suitable for The Journal of Physical Chemistry)
Originality: Low (not suitable for The J
ournal of Physical Chemistry)
Broad Appeal: Moderate (not suitable for The Journal of Physical Chemistry)
Clarity: Moderate (not suitable for The Journal of Physical Chemistry)
Are the conclusions adequately supported by the data?: In Part
Does the paper supply significant physical insight or a new method of general interest?: No
I suggest two major works to improve this paper:
1 – Given the size of the compounds studied her, I suggest the Author use a high level ab-initio calculations – CCSD(T) – to optimize the structures. They could validate then their DFT calculations using a more larger basis set.
2 – The authors used the topological analysis in a minimalist way. I suggest that a complete topological analysis, at least in terms of the charge density topology. It should be completed by the orbital analysis.
This paper should be reconsidered after major revision.
Additional Questions:
Significance: Moderate (not suitable for The Journal of Physical Chemistry)
Originality: Low (not suitable for The Journal of Physical Chemistry)
Broad Appeal: Moderate (not suitable for The Journal of Physical Chemistry)
Clarity: Moderate (not suitable for The Journal of Physical Chemistry)
Are the conclusions adequately supported by the data?: In Part
Does the paper supply significant physical insight or a new method of general interest?: No
This paper is devoted to the theoretical study of non-covalent interaction between Methacrolein and Methyl Vinyl Ketone with hydroperoxy radical.
The competition between several mechanisms has detailed and rate constant has been calculated. Optimization and vibrational frequency calculations have been done only at a meta GGA-hybrid functional (M06-2X) with a small size basis set 6-311++G(d,p) of Pople. Single-point calculations have been performed at CCSD(T)/6-311+G(2df,2pd)level.
This topic is interesting both for the understanding of atmospheric processes and for fundamental understanding. However, I'm afraid that the results are too preliminary for publication in the present form.
我的审稿意见如上，他建议我用CCSD(T)优化，
I suggest two major works to improve this paper:
1 – Given the size of the compounds studied her, I suggest the Author use a high level ab-initio calculations – CCSD(T) – to optimize the structures. They could validate then their DFT calculations using a more larger basis set.
我试了试，太慢了，算不动，就想用CCSD/cc-pvTZ敷衍一下，但是这个基组也算不动
就改成了CCSD/6-31+g(d,p)
CCSD配2-zeta不合理
A:
你如果真用CCSD/6-31+g(d,p)优化了，如果另一个审稿人是懂行的，8成会被另一个审稿人批
Q:
但是，最后不打算用这个结果，只是拿这个跟M06-2X的计算结果对比一下，
我个人觉得意义不大。
A:
meaningless
Q:
因为两个审稿人都提出让详细分析反应过程的电子密度拓扑性质，这就需要IRC途径上的点
所以，打算用这个理由拒绝他（CCSD计算IRC不可能的）
但是，既然人家提出来我的计算 too preliminary ，所以我打算构型优化改为M06-2X/6-311+G(2df,2pd)（尽管意义不大），单点改为 CCSD(T)/aug-cc-pvTZ，这样是不是看起来要好些？
