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[求助]
溶剂化能的计算
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比如我想算3-溴苯甲酸(3-BBA)的电化学脱溴电位,通过以下的循环 3-BBA- + 2e- + H2O =BA- + OH- + Br- 3-BBA-gas(# opt freq b3lyp/6-311++g(d,p) pop=nbo) Zero-point correction= 0.090990 (Hartree/Particle) Thermal correction to Energy= 0.099484 Thermal correction to Enthalpy= 0.100428 Thermal correction to Gibbs Free Energy= 0.055531 Sum of electronic and zero-point Energies= -2993.856342 Sum of electronic and thermal Energies= -2993.847848 Sum of electronic and thermal Enthalpies= -2993.846903 Sum of electronic and thermal Free Energies= -2993.891801 3-BBA-solution (# opt freq b3lyp/6-311++g(d,p) scrf=(cpcm,solvent=water,read) pop=nbo) Zero-point correction= 0.090932 (Hartree/Particle) Thermal correction to Energy= 0.099342 Thermal correction to Enthalpy= 0.100287 Thermal correction to Gibbs Free Energy= 0.055291 Sum of electronic and zero-point Energies= -2993.955046 Sum of electronic and thermal Energies= -2993.946635 Sum of electronic and thermal Enthalpies= -2993.945691 Sum of electronic and thermal Free Energies= -2993.990687 溶剂化能=-2993.990687+-2993.891801=-0.098886 au H20-gas(# opt freq b3lyp/6-311++g(d,p)) Zero-point correction= 0.021289 (Hartree/Particle) Thermal correction to Energy= 0.024125 Thermal correction to Enthalpy= 0.025069 Thermal correction to Gibbs Free Energy= 0.003647 Sum of electronic and zero-point Energies= -76.437242 Sum of electronic and thermal Energies= -76.434406 Sum of electronic and thermal Enthalpies= -76.433462 Sum of electronic and thermal Free Energies= -76.454884 For the salvation Gibbs free energy of water (∆G_solv^0(H2O)), we used the standard Gibbs free energy of vaporisation at 298.15 K and 1 atm with a concentration of 1m: ∆G_solv^0(1M)=-6.3 kcal mol-1. BA-gas(# opt freq b3lyp/6-31++g(d,p)) Zero-point correction= 0.101650 (Hartree/Particle) Thermal correction to Energy= 0.108621 Thermal correction to Enthalpy= 0.109565 Thermal correction to Gibbs Free Energy= 0.069618 Sum of electronic and zero-point Energies= -420.201997 Sum of electronic and thermal Energies= -420.195027 Sum of electronic and thermal Enthalpies= -420.194083 Sum of electronic and thermal Free Energies= -420.234030 BA-solution (# opt freq b3lyp/6-311++g(d,p) scrf=(cpcm,solvent=water,read) ) Zero-point correction= 0.101129 (Hartree/Particle) Thermal correction to Energy= 0.108074 Thermal correction to Enthalpy= 0.109018 Thermal correction to Gibbs Free Energy= 0.068733 Sum of electronic and zero-point Energies= -420.400986 Sum of electronic and thermal Energies= -420.394041 Sum of electronic and thermal Enthalpies= -420.393097 Sum of electronic and thermal Free Energies= -420.433382 G_solv^0=-420.433382+420.234030 =-0.199352 au Br-gas(# opt freq b3lyp/6-311++g(d,p)) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.016176 Sum of electronic and zero-point Energies= -2574.237796 Sum of electronic and thermal Energies= -2574.236379 Sum of electronic and thermal Enthalpies= -2574.235435 Sum of electronic and thermal Free Energies= -2574.253971 Br-solution(# opt freq b3lyp/6-311++g(d,p) scrf=(cpcm,solvent=water,read)) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.016176 Sum of electronic and zero-point Energies= -2574.344613 Sum of electronic and thermal Energies= -2574.343197 Sum of electronic and thermal Enthalpies= -2574.342253 Sum of electronic and thermal Free Energies= -2574.360789 G_solv^0= -2574.360789 +2574.253971=-0.106818 OH-gas(# opt freq b3lyp/6-311++g(d,p)) Zero-point correction= 0.008535 (Hartree/Particle) Thermal correction to Energy= 0.010896 Thermal correction to Enthalpy= 0.011840 Thermal correction to Gibbs Free Energy= -0.007721 Sum of electronic and zero-point Energies= -75.818913 Sum of electronic and thermal Energies= -75.816552 Sum of electronic and thermal Enthalpies= -75.815608 Sum of electronic and thermal Free Energies= -75.835169 OH-solution (# opt freq b3lyp/6-311++g(d,p) scrf=(cpcm,solvent=water,read)) Zero-point correction= 0.008337 (Hartree/Particle) Thermal correction to Energy= 0.010697 Thermal correction to Enthalpy= 0.011642 Thermal correction to Gibbs Free Energy= -0.007924 Sum of electronic and zero-point Energies= -75.956417 Sum of electronic and thermal Energies= -75.954056 Sum of electronic and thermal Enthalpies= -75.953112 Sum of electronic and thermal Free Energies= -75.972678 G_solv^0=-75.972678+75.835169= -0.137509 au ∆G_gas^0=-2574.253971--75.835169--420.234030+76.454884+2993.891801 =0.023515 au=14.7554 kcal•mol-1 ∆G_gas^0 (1M)= ∆G_gas^0 (1 atm)+RTln24.46=16.5924 kcal•mol-1 ∆G_solv^0= -0.137509-0.106818-0.199352+0.098886 au+6.3 kcal•mol-1 =-216.3576+6.3=-210.0576 kcal•mol-1 ∆G_aq^0=16.5924-210.0576=-193.4652 kcal•mol-1 E=-(-193.4652)/2/23.061=4.1946 V 请教大神，这样算错误出在哪里，跪求 |
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