case1生成焓的計(jì)算

一些熱力學(xué)性質(zhì)的計(jì)算統(tǒng)計(jì)熱力學(xué)頻率分析根本輸出講解反響焓的計(jì)算基于原子化反響計(jì)算生成焓的方法基于等鍵反響計(jì)算生成焓的方法統(tǒng)計(jì)熱力學(xué)

頻率分析根本輸出講解

計(jì)算其他溫度下的熱力學(xué)量：關(guān)鍵字中加Freq=ReadIsotopes且分子說(shuō)明后添加如下內(nèi)容：一些組合方法輸出結(jié)果分析金標(biāo)準(zhǔn)：CCSD〔T〕外推至完備基組〔CBS〕,計(jì)算稍大體系難以實(shí)現(xiàn)組合方法：Gn系列G1/G2/G3/G4CBS系列CBS-APNO/CBS-Q/CBS-4W1/W2/W3/W4精度極高

反響焓的計(jì)算

HF/STO-3GC2H5H2C2H6H-77.662991-1.117505-78.306179-0.4665810.0708190.0124870.0897020.0000000.0744850.0148480.0930540.0014160.0754290.0157920.0939980.0023600.0470370.0010790.068319-0.010654-77.592179-1.105019-78.216478-0.466582-77.588513-1.102658-78.213126-0.465166-77.587569-1.101714-78.212181-0.464221-77.615961-1.116427-78.237861-0.477236

反響速率的計(jì)算

L.A.Curtiss,J.Chem.Phys.,109(1998)7764基于原子化反響的方法

實(shí)驗(yàn)值：-17.89kcal/mol

MP2/6-31g*CCSD/cc-pvtzB3LYP/6-31g*CBS-QB3W1G2實(shí)驗(yàn)值ΔfH(C,0K)0.2708800.2708800.2708800.2708800.2708800.270880

ΔfH(H,0K)0.0822780.0822780.0822780.0822780.0822780.082278

ε(C)-37.680860-37.778726-37.846280-37.785377-37.852931-37.784301

ε(H)-0.498233-0.499809-0.500273-0.499818-0.499994-0.500000

ε(CH4)+εZPE(CH4)-40.286199-40.386741-40.473175-40.409999-40.479068-40.410891

H(CH4,298K)-H(CH4,0K)0.0038030.0038110.0038080.0038150.0038160.003816

H(C,298K)-H(C,0K)0.0003980.0003980.0003980.0003980.0003980.000398

H(H,298K)-H(H,0K)0.0016100.0016100.0016100.0016100.0016100.001610

ΔfH(CH4,0K)

Hartree-0.012416-0.008789-0.025813-0.025359-0.026170-0.026599

ΔfH(CH4,298K)

Hartree-0.015450-0.011815-0.028841-0.028381-0.029191-0.029620

ΔfH(CH4,298K)

kcal/mol-9.69-7.41-18.10-17.81-18.32-18.