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xylz6188

铁杆木虫 (著名写手)

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专业: 理论和计算化学

[求助] 溶液中静电能等的计算

各位好，我进来处理数据遇到了很多问题，下面是我遇到的问题，虽在网上查到了好多东西，对于气相中的计算我是弄明白了，但对于液相中的计算我一直都算不对，特向各位请教，望各位虫友各抒己见，给予我指点为谢！！！
1、在Gas中：
# b3lyp/6-31+g(d,p) opt(readfc,Z-matrix,maxcycle=200) # freq=Noraman t
est geom=allcheck guSample TextSample Textess=read
数据（RC）：
Zero-point correction 0.390102 0.389708
Thermal correction to Energy 0.417702 0.417416
Thermal correction to Enthalpy 0.418646 0.418360
Thermal correction to Gibbs Free Energy 0.323077 0.322155
Sum of electronic and zero-point Energies -1201.663854 -1201.658909
Sum of electronic and thermal Energies -1201.636254 -1201.631201
Sum of electronic and thermal Enthalpies -1201.635310 -1201.630257
Sum of electronic and thermal Free Energies -1201.730879 -1201.726462
E(RB+HF-LYP) -1202.05395564 -1202.04861701
2、在溶剂中
# MP2/6-31++G(d,p) SCRF(CPCM,Solvent=Chloroform) # scf=tight test density=current
数据（RC_S）：
SCF Done:  E(RHF) =  -1194.80632735    A.U. after 20 cycles
         Convg  = 0.8303D-08          -V/T =  2.0029
         S**2 = 0.0000
--------------------------------------------------------------------
Variational C-PCM results
=========================
                  (a.u.) = -1194.778048
                  (a.u.) = -1194.806327
Total free energy in solution:
  with all non electrostatic terms          (a.u.) = -1194.780618
--------------------------------------------------------------------
(Polarized solute)-Solvent             (kcal/mol) =    -17.75
--------------------------------------------------------------------
Cavitation energy                      (kcal/mol) =    37.47
Dispersion energy                      (kcal/mol) =    -22.59
Repulsion energy                      (kcal/mol) =    1.26
Total non electrostatic                (kcal/mol) =    16.13
Table1.Electronic（ΔEes） and non-electrostatic terms （cavitation energy ，Δecav;dispersion energy ,ΔEdisp；repulsion energy ,ΔErep）in solvent effects （kcal/mol),relative to the separated reactants
Electrostatic Non-electrostatic （ΔEnon-es） ΔΔEsola
（ΔEes） ΔEcav ΔEdisp ΔErep
P1-RC_1
P1-TS_1
P1-PC_1

Table 2.Relative electronic （ΔEgas）and Gibbs free energies （ΔGgas）to the separated reactants （kcal/mol ）
B3LYP CPCM-MP2
ΔEgas ΔGgas ΔEsol ΔGsola
P1-RC
P1-TS
P1-PC

Table S1. Relative energies a (kcal/mol) for all relevant structures in the gas phase and in chloroform.

In the gas phaseb In chloroformc
∆Eelec ∆E(T) ∆G(T) ∆Eelec ∆E(T) ∆G(T)
Path A
PA_RC -2.73 -1.97 6.87 2.69 -3.76 12.31
PA_TS 20.25 21.86 34.05 27.98 10.28 28.80
PA_PC -12.84 -11.53 -2.35 -10.63 -16.45 0.34

请各位帮忙看看溶液中的∆Eelec ，∆E(T) ，∆G(T)，ΔEsol ，ΔGsola怎么计算？？？？

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