7.1 内置元素周期表参数
7.2 内置常见分子热力学参数
% Define the default thermodynamics data in the file Thermodynamics.data
% ‘%’ and ‘!’ for comments
% Key words: CF, TR, AH, FQ, EF
% CF: the chemical formula, TR: the temperature range, AH: the shomate parameters [A – H]
% FQ: the frequency, EF: the experimental formation energy
CF = H2; % 1;
EF = [ -0.272839]; FQ = [ 4401.00];
TR = [ 298.00, 1000.00]; AH = [ 33.066178, -11.363417, 11.432816, -2.772874, -0.158558, -9.980797, 172.707974, 0.000000];
TR = [ 1000.00, 2500.00]; AH = [ 18.563083, 12.257357, -2.859786, 0.268238, 1.977990, -1.147438, 156.288133, 0.000000];
TR = [ 2500.00, 6000.00]; AH = [ 43.413560, -4.293079, 1.272428, -0.096876, -20.533862, -38.515158, 162.081354, 0.000000];
CF = CH4; % 2;
EF = [ -1.865940]; FQ = [ 2917.00, 1534.00, 1534.00, 3019.00, 3019.00, 3019.00, 1306.00, 1306.00, 1306.00];
TR = [ 298.00, 1300.00]; AH = [ -0.703029, 108.477300, -42.521570, 5.862788, 0.678565, -76.843760, 158.716300, -74.873100];
TR = [ 1300.00, 1600.00]; AH = [ 85.812170, 11.264670, -2.114146, 0.138190, -26.422210, -153.532700, 224.414300, -74.873100];
CF = CO; % 3;
EF = [ -1.314068]; FQ = [ 2170.00];
TR = [ 298.00, 1300.00]; AH = [ 25.567590, 6.096130, 4.054656, -2.671201, 0.131021, -118.008900, 227.366500, -110.527100];
TR = [ 1300.00, 1600.00]; AH = [ 35.150700, 1.300095, -0.205921, 0.013550, -3.282780, -127.837500, 231.712000, -110.527100];
CF = H2O; % 4;
EF = [ -3.034448]; FQ = [ 3657.00, 1595.00, 3756.00];
TR = [ 298.00, 500.00]; AH = [ 36.303952, -24.112320, 63.641110, -38.952400, -0.013850, -252.066060, 237.394310, -241.826400];
TR = [ 500.00, 1700.00]; AH = [ 30.092000, 6.832514, 6.793435, -2.534480, 0.082139, -250.881000, 223.396700, -241.826400];
TR = [ 1700.00, 6000.00]; AH = [ 41.964260, 8.622053, -1.499780, 0.098119, -11.157640, -272.179700, 219.780900, -241.826400];
CF = CO2; % 5;
EF = [ -4.385561]; FQ = [ 1333.00, 2349.00, 667.00, 667.00];
TR = [ 298.00, 1200.00]; AH = [ 24.997350, 55.186960, -33.691370, 7.948387, -0.136638, -403.607500, 228.243100, -393.522400];
TR = [ 1200.00, 6000.00]; AH = [ 58.166390, 2.720075, -0.492289, 0.038844, -6.447293, -425.918600, 263.612500, -393.522400];
CF = O2; % 6;
EF = [ -0.097960]; FQ = [ 1580.00];
TR = [ 100.00, 700.00]; AH = [ 31.322340, -20.235310, 57.866400, -36.506240, -0.007374, -8.903471, 246.794500, 0.000000];
TR = [ 700.00, 2000.00]; AH = [ 30.032350, 8.772972, -3.988133, 0.788313, -0.741599, -11.324680, 236.166300, 0.000000];
TR = [ 2000.00, 6000.00]; AH = [ 20.911110, 10.720710, -2.020498, 0.146449, 9.245722, 5.337651, 237.618500, 0.000000];
CF = NH3; % 7;
EF = [ -1.298171]; FQ = [ 3337.00, 950.00, 3444.00, 3444.00, 1627.00, 1627.00];
TR = [ 298.00, 1400.00]; AH = [ 19.995630, 49.771190, -15.375990, 1.921168, 0.189174, -53.306670, 203.859100, -45.898060];
CF = N2; % 8;
EF = [ -0.146214]; FQ = [ 2359.00];
TR = [ 100.00, 500.00]; AH = [ 28.986410, 1.853978, -9.647459, 16.635370, 0.000117, -8.671914, 226.416800, 0.000000];
TR = [ 500.00, 2000.00]; AH = [ 19.505830, 19.887050, -8.598535, 1.369784, 0.527601, -4.935202, 212.390000, 0.000000];
CF = N2O; % 9;
EF = [ 0.590717]; FQ = [ 2224.00, 1285.00, 589.00];
TR = [ 298.00, 1400.00]; AH = [ 27.679880, 51.148980, -30.644540, 6.847911, -0.157906, 71.249340, 238.616400, 82.048240];
CF = NO2; % 10;
EF = [ 0.152695]; FQ = [ 1318.00, 1618.00, 750.00];
TR = [ 298.00, 1200.00]; AH = [ 16.108570, 75.895250, -54.387400, 14.307770, 0.239423, 26.174640, 240.538600, 33.095020];
CF = NO; % 11;
EF = [ 0.820336]; FQ = [ 1904.00];
TR = [ 298.00, 1200.00]; AH = [ 23.834910, 12.588780, -1.139011, -1.497459, 0.214194, 83.357830, 237.121900, 90.291140];
CF = NO3; % 12;
EF = []; FQ = [ 1450.00];
TR = [ 298.00, 1100.00]; AH = [ 11.223160, 166.388900, -148.445800, 47.405980, -0.176791, 61.008580, 221.767900, 71.128000];
TR = [ 1100.00, 6000.00]; AH = [ 82.274180, 0.487106, -0.098769, 0.006853, -6.264954, 29.223110, 326.252800, 71.128000];
CF = HNO2; % 13;
EF = []; FQ = [];
TR = [ 298.00, 1200.00]; AH = [ 24.899740, 91.375630, -64.846140, 17.920070, -0.134737, -88.135960, 254.267100, -76.734980];
CF = HNO3; % 14;
EF = []; FQ = [];
TR = [ 298.00, 1200.00]; AH = [ 19.632290, 153.959900, -115.837800, 32.879550, -0.249114, -146.881800, 247.704900, -134.306000];
CF = HCN; % 15;
EF = [ 0.948927]; FQ = [ 3311.00, 712.00, 712.00, 2097.00];
TR = [ 298.00, 1200.00]; AH = [ 32.693730, 22.592050, -4.369142, -0.407697, -0.282399, 123.481100, 233.259700, 135.143200];
CF = C2H4; % 16;
EF = [ -0.705013]; FQ = [ 3026.00, 1623.00, 1342.00, 1023.00, 3103.00, 1236.00, 949.00, 943.00, 3106.00, 826.00, 2989.00, 1444.00];
TR = [ 298.00, 1200.00]; AH = [ -6.387880, 184.401900, -112.971800, 28.495930, 0.315540, 48.173320, 163.156800, 52.466940];
CF = CH2O; % 17;
EF = [ -1.786501]; FQ = [ 2783.00, 1746.00, 1500.00, 2843.00, 1249.00, 1167.00];
TR = [ 298.00, 1500.00]; AH = [ 5.193767, 93.232490, -44.854570, 7.882279, 0.551175, -119.359100, 202.466300, -115.897200];
CF = CH3OH; % 18;
EF = [ -3.315495]; FQ = [ 3681.00, 3000.00, 2844.00, 1477.00, 1455.00, 1345.00, 1060.00, 1033.00, 2960.00, 1477.00, 1165.00, 200.00];
TR = [ 298.00, 1500.00]; AH = [ -1.084581, 153.246357, -79.530504, 16.471302, 0.522033, -205.897417, 199.189375, -201.000000];
CF = CH3CH2OH; % 19;
EF = [ -4.325727]; FQ = [ 3653.00, 2984.00, 2939.00, 2900.00, 1490.00, 1464.00, 1412.00, 1371.00, 1256.00, 1091.00, 1028.00, 888.00, 417.00, 2991.00, 2910.00, 1446.00, 1275.00, 1161.00, 812.00];
TR = [ 298.00, 1500.00]; AH = [ -4.736788, 271.961816, -169.349465, 43.738602, 0.246434, -244.628281, 203.332562, -234.800000];
CF = CH3CHO; % 20;
EF = [ -3.115742]; FQ = [ 3005.00, 2917.00, 2822.00, 1743.00, 1441.00, 1400.00, 1352.00, 1113.00, 919.00, 509.00, 2967.00, 1420.00, 867.00, 763.00, 150.00];
TR = [ 298.00, 1500.00]; AH = [ 4.803739, 185.920024, -99.108461, 20.614739, 0.277080, -174.756600, 220.002447, -166.190000];
CF = HCOOH; % 21;
EF = [ -4.736916]; FQ = [ 3570.00, 2943.00, 1770.00, 1387.00, 1229.00, 1105.00, 625.00, 1033.00, 638.00];
TR = [ 298.00, 1500.00]; AH = [ 3.802752, 153.662179, -84.640468, 16.297378, 0.277206, -385.165270, 212.969897, -379.000000];
CF = H2O2; % 22;
EF = [ -2.034197]; FQ = [ 3617.95, 1393.50, 877.93, 370.89, 3560.00, 1273.68];
TR = [ 298.00, 1500.00]; AH = [ 34.256670, 555.184450, -35.154430, 9.087440, -0.422157, -149.909800, -257.060600, -136.106400];
