但是后面用单独用Shermo计算的结果和上面G以及Gcorr都有偏差。
从ORCA计算结果中读取到Final Single Point Energy=-1317.79451960089 a.u.，粘贴到Shermo的settings.ini文件中，为了保证一致性，使用了未更新的Shermo 2.3.5版本，设置如下（精简版，完整版请见附件）：
E= -1317.79451960089 //Electronic energy in a.u. If E= 0, then it will be loaded from input file
T= 298.15 //in K. By specifying lower, upper limits and stepsize, e.g. 50,200,10, it can be scanned
P= 1.0 //in atm. By specifying lower, upper limits and stepsize, e.g. 0.5,20,0.1, it can be scanned
sclZPE= 0.9806 //Frequency scale factor for ZPE
ilowfreq= 2 //Treatment of low frequencies. 0: Harmonic (RRHO). 1: Raising low frequencies (Truhlar). 2: Entropy interpolation (Grimme). 3: Entropy and internal energy interpolations (Minenkov)
这些输入都保持了和Molclus调用Shermo的设置相同。
Shermo计算输出的结果如下（精简版，完整版请见附件）：
===========================
========== Total ==========
===========================
Total q(V=0): 2.645657E+046
Total q(bot): 7.735314E-063
Total q(V=0)/NA: 4.393216E+022
Total q(bot)/NA: 1.284479E-086
Total CV: 312.575 J/mol/K 74.707 cal/mol/K
Total CP: 320.890 J/mol/K 76.694 cal/mol/K
Total S: 602.645 J/mol/K 144.036 cal/mol/K -TS: -42.944 kcal/mol
Zero point energy (ZPE): 607.496 kJ/mol 145.195 kcal/mol 0.231383 a.u.
Thermal correction to U: 662.470 kJ/mol 158.334 kcal/mol 0.252322 a.u.
Thermal correction to H: 664.949 kJ/mol 158.927 kcal/mol 0.253266 a.u.
Thermal correction to G: 485.271 kJ/mol 115.982 kcal/mol 0.184830 a.u.
Electronic energy: -1317.7945196 a.u.
Sum of electronic energy and ZPE, namely U/H/G at 0 K: -1317.5631368 a.u.
Sum of electronic energy and thermal correction to U: -1317.5421980 a.u.
Sum of electronic energy and thermal correction to H: -1317.5412539 a.u.
Sum of electronic energy and thermal correction to G: -1317.6096898 a.u.
可见 Thermal correction to G: 0.184830 a.u.与前面的Gcorr = 0.184924 a.u. 有偏差， Sum of electronic energy and thermal correction to G: -1317.6096898 a.u.与前面的G = -1317.609596也有偏差。
请问各位老师，这种偏差是如何造成的？