咨询关于OHF方法公式中的ΔEva和ΔEStokes数值的问题，谢谢

kongxp

看了JCTC关于OHF方法H的文章(DOI: 10.1021/ct400415r)，想学习一下这个方法，便找了几个含有P元素的分子计算了一下它们的S1和T1之间的能差。不过审稿人说我算的这几个分子和JCTC中的分子在构型和其他计算条件上都不相同，为什么能直接引用这两个人数值。具体公式如下：  ΔE0-0(S1)=ΔEVA(S1,OHF)-ΔEV-ΔEStokes.   Here, ΔEStokes is the Stokes-shift energy loss (0.09 eV),derived from the PhCz energy difference between its 0-0′ absorption peak in cyclohexane and its 0′-0 emission peak in toluene, which includes the contribution of solvation (～0.06eV). ΔEV is the vibrational energy level difference between the 0-0′ transition and the vertical transition. If the vertical transition agrees with the 0-0′ transition, ΔEV is 0. If it corresponds to the 0-1′ transition, ΔEV is about 0.15 eV for conjugated molecules. As illustrated by the absorption and emission spectra of the studied molecules in toluene, the vertical S1 transition corresponds to the 0-1′ transition for most CT compounds, except for PIC-TRZ and CC2TA, for which small steric effects between the donor and acceptor allow a significant structural distortion and energy loss in the excited state. As listed in Table 1, if ΔEV is set to 0.15 eV, the calculated E0-0(S1) of these CT compounds shows good agreement with experiment (error ±0.03 eV), excluding PICTRZ and CC2TA.  

我在文章中依次取了0.15ev和0.09ev两个数值，可能不符合我这篇文章中的分子与计算条件，所以我想根据我的这几个分子的实验数据ΔEst来推出来这两个数值。
我的处理方法如下：1.对于ΔEV=0.15ev，计算一个振动分辨的吸收谱，然后看对应S0到S1的跃迁是0-0还是0-1主导。如果是0-0占主导那么取0，如果是0-1占主导，那么就取垂直转换和0-1转换的振动能级差作为这个数值。
2.关于ΔEStokes=0.09ev，我想计算一下S1的吸收波长和发射波长，然后看看这个移动是多少。不过通过计算获得的能量值比0.09ev要大一个数量级，所以我想问一下我这样处理这个对不对。

以上是我的两个问题，谢谢各位老师指点。