Supplement 6 Standard (100 Kpa) Molar Heat Capacity Cqp, M and Entropy Sqm of All Species

Supplement 6 Standard (100 kPa) molar heat capacity Cqp, m and entropy Sqm of all species at 298.15K obtained with the standard statistical thermodynamics

Species
(symmetry, state) / Sqm
(J·mol-1·K-1) / Cqp, m
(J·mol-1·K-1) / Species
(symmetry, state) / Sqm
(J·mol-1·K-1) / Cqp, (J·mol-1·K-1)
CH4(Td,1A1) / 186.30 / 35.87 / IM40(C1,1A) / 300.28 / 63.74
BCl3(D3h,1A1') / 290.44 / 63.35 / IM41(C3v,1A1) / 234.62 / 41.24
H2(D∞h,1Σg) / 130.40 / 29.12 / IM42(Cs,1A') / 248.83 / 49.85
BC(C∞v,2Π) / 203.16 / 29.65 / IM43(Cs,1A') / 261.10 / 55.93
HCl(C∞v,1Σ) / 186.87 / 29.10 / IM44(C1,1A) / 280.88 / 66.35
IM1(C∞v,1Σ) / 171.78 / 29.12 / IM45(C1,1A) / 275.52 / 62.67
IM2(C∞v,2Π) / 177.22 / 29.10 / IM46(C1,1A) / 279.57 / 65.09
IM3(C∞v,1Σ) / 213.41 / 31.85 / IM47(C1,1A) / 278.24 / 62.69
IM4(C∞v,3Π) / 222.14 / 31.36 / IM48(C2v,1A1) / 261.29 / 59.94
IM5(C∞v,2Π) / 219.50 / 31.63 / IM49(Cs,1A') / 270.64 / 57.60
IM6(C∞v, 2A1) / 194.09 / 35.12 / IM50(Cs,1A') / 272.20 / 55.13
IM7(C2v,3B1) / 195.43 / 34.76 / IM51(Cs,1A') / 305.02 / 67.61
IM8(C2v,1A1) / 189.33 / 33.79 / IM52(Cs,1A') / 322.67 / 75.95
IM9(Cs,1A') / 217.60 / 38.35 / IM53(C1,1A) / 315.23 / 68.54
IM10(C∞v,3Σ) / 213.35 / 38.94 / IM54(C1,1A) / 315.29 / 74.10
IM11(C∞v,1Π) / 206.08 / 40.04 / IM55(C1,1A) / 303.85 / 70.30
IM12(C∞v,1Σ) / 199.30 / 32.91 / IM56(Cs,2A') / 288.24 / 62.09
IM13(Cs, 1A') / 235.24 / 37.02 / IM57(C1,2A) / 360.72 / 78.54
IM14(Cs,2A') / 240.03 / 38.18 / IM58(Cs,2A') / 347.61 / 75.35
IM15(C∞v,1Π) / 243.92 / 48.38 / IM59(C3v,2A1) / 311.39 / 76.43
IM16(C∞v,3Σ) / 257.42 / 49.17 / IM60(Cs,1A') / 342.70 / 81.05
IM17(C∞v,1Σ) / 233.75 / 44.33 / IM61(C2v,1A1) / 332.36 / 80.59
IM18(C∞v,3Π) / 251.06 / 47.26 / IM62(C1,2A) / 288.92 / 61.09
IM19(Cs,1A') / 255.31 / 44.14 / IM63(Cs,2A'') / 280.07 / 62.79
IM20(C2v,2A1) / 274.18 / 45.94 / IM64(C2v,2B1) / 305.98 / 75.42
IM21(D3h,2A2'') / 195.18 / 39.73 / IM65(Cs,2A'') / 311.08 / 71.51
IM22(C2v,2A1) / 227.32 / 44.49 / IM66(Cs,2A') / 316.03 / 70.77
IM23(Cs,2A') / 213.32 / 46.28 / IM67(Cs,2A) / 312.40 / 72.19
IM24(C∞v,2Π) / 251.84 / 57.21 / IM68(C1,2A) / 319.03 / 70.11
IM25(C2v,1A1) / 234.69 / 41.20 / IM69(Cs,2A') / 317.51 / 71.66
IM26(C2v,2B2) / 249.05 / 45.96 / IM70(Cs,2A'') / 357.68 / 95.52
IM27(C1,2A) / 287.89 / 56.11 / IM71(C1,2A) / 341.60 / 84.58
IM28(C1,2A) / 281.86 / 57.92 / IM72(Cs,2A') / 341.98 / 85.01
IM29(Cs,2A') / 271.13 / 51.25 / IM73(C1,2A) / 342.77 / 84.81
IM30(C∞v,2Π) / 252.83 / 56.00 / IM74(Cs,1A') / 321.56 / 77.45
IM31(C1,2A) / 283.03 / 56.13 / IM75(Cs,1A') / 311.95 / 74.81
IM32(Cs,2A'') / 271.78 / 52.18 / IM76(C1,1A) / 315.21 / 74.25
IM33(C2v,1A1) / 268.67 / 50.44 / IM77(C1,1A) / 315.43 / 74.24
IM34(C∞v,2Π) / 290.53 / 67.09 / IM78(Cs,1A') / 319.11 / 75.87
IM35(Cs,2A'') / 307.33 / 64.03 / IM79(Cs,1A') / 346.46 / 86.60
IM36(C2v,2A1) / 300.02 / 63.11 / IM80(Cs,1A') / 345.86 / 87.51
IM37(Cs,3A'') / 323.25 / 69.72 / IM81(Cs,2A') / 358.74 / 99.53
IM38(C3v,1A) / 223.86 / 47.22 / IM82(C1,1A) / 343.87 / 96.31
IM39(C2v,1A1) / 226.58 / 50.49
Species
(symmetry, state) / Cqp, m
(J·mol-1·K-1) / Sqm
(J·mol-1·K-1) / Species
(symmetry, state) / Cqp, m
(J·mol-1·K-1) / Sqm
(J·mol-1·K-1)
TS1(Cs,1A') / 219.10 / 33.65 / TS60(C1, 2A) / 295.32 / 73.61
TS2(Cs,1A') / 254.99 / 39.17 / TS61(C1, 2A) / 295.43 / 67.02
TS3(Cs, 2A') / 244.93 / 39.58 / TS62(C1, 2A) / 309.75 / 71.35
TS4(C1,2A) / 250.83 / 53.50 / TS63(C1,2A) / 299.13 / 61.54
TS5(Cs,2A') / 231.58 / 41.80 / TS64(Cs,2A') / 285.34 / 68.38
TS6(Cs,2A'') / 249.01 / 51.40 / TS65(Cs,2A') / 323.53 / 79.03
TS7(Cs,1A') / 248.39 / 46.72 / TS66(Cs,2A') / 304.66 / 62.29
TS8(C1,2A) / 282.68 / 55.44 / TS67(C1,2A) / 324.50 / 79.84
TS9(Cs,2A") / 287.46 / 58.17 / TS68(C1,2A) / 306.75 / 72.52
TS10(C1,2A) / 263.86 / 45.06 / TS69(C1,2A) / 311.69 / 68.57
TS11(Cs,2A') / 266.76 / 50.46 / TS70(C1,2A) / 308.35 / 67.33
TS12(C1, 2A) / 275.47 / 52.84 / TS71(Cs,2A') / 310.77 / 68.94
TS13(C1,1A) / 286.34 / 51.99 / TS72(C1,2A) / 326.28 / 81.02
TS14(C1,2A) / 299.91 / 57.50 / TS73(C1, 2A) / 346.19 / 75.75
TS15(C1,2A) / 265.70 / 47.32 / TS74(C1,2A) / 319.48 / 72.49
TS16(C1,2A) / 269.12 / 47.94 / TS75(Cs,2A'') / 324.98 / 73.25
TS17(Cs,2A'') / 298.78 / 57.18 / TS76(Cs,2A'') / 323.36 / 71.12
TS18(Cs,2A') / 296.72 / 56.55 / TS77(C1,2A) / 319.42 / 76.56
TS19(C1,3A) / 321.89 / 73.6 / TS78(C1,2A) / 322.97 / 78.65
TS20(Cs,1A') / 231.49 / 44.73 / TS79(C1,2A) / 311.74 / 73.71
TS21(C1, 1A) / 260.75 / 58.56 / TS80(C1, 2A) / 303.52 / 66.05
TS22(Cs,1A') / 256.01 / 51.17 / TS81(C1, 2A) / 307.14 / 68.11
TS23(C1,1A) / 244.05 / 43.44 / TS82(Cs,2A') / 324.07 / 81.50
TS24(C1,2A) / 262.53 / 54.54 / TS83(C1,2A) / 327.76 / 83.33
TS25(Cs,1A') / 261.35 / 49.55 / TS84(C1,2A) / 369.16 / 96.43
TS26(C1,1A) / 307.31 / 69.01 / TS86(C1,2A) / 351.32 / 91.05
TS27(C1,1A) / 275.97 / 61.74 / TS86(C1, 2A) / 363.46 / 87.21
TS28(C1,1A) / 272.06 / 59.24 / TS87(C1,2A) / 337.35 / 81.63
TS29(C1,1A) / 289.80 / 63.74 / TS88(Cs,1A') / 314.48 / 71.85
TS30(C1,1A) / 302.56 / 71.54 / TS89(C1,2A) / 361.53 / 96.26
TS31(C1,1A) / 267.24 / 52.43 / TS90(C1,2A) / 341.98 / 82.28
TS32(Cs,1A') / 275.16 / 61.98 / TS91(C1,2A) / 354.69 / 92.02
TS33(Cs, 1A') / 269.80 / 53.45 / TS92(C1,1A) / 339.19 / 93.71
TS34(Cs,1A') / 311.15 / 72.48 / TS93(Cs,1A') / 323.87 / 79.94
TS35(C1,1A) / 323.12 / 67.77 / TS94(C1,1A) / 322.85 / 78.29
TS36(C1,1A) / 293.94 / 61.88 / TS95(C1,1A) / 330.14 / 81.75
TS37(C1,1A) / 281.88 / 64.08 / TS96(C1,1A) / 344.59 / 102.29
TS38(Cs,2A') / 299.70 / 65.87 / TS97(C1,1A) / 302.22 / 73.64
TS39(C1,2A) / 293.91 / 61.94 / TS98(C1,1A) / 295.73 / 66.07
TS40(Cs,2A') / 291.50 / 63.14 / TS99(C1,1A) / 314.67 / 81.02
TS41(C1,2A) / 302.86 / 57.62 / TS100(C1,1A) / 328.23 / 91.49
TS42(Cs,1A') / 298.56 / 64.83 / TS101(C1,1A) / 299.28 / 66.29
TS43(Cs,1A') / 298.38 / 64.33 / TS102(C1,1A) / 299.27 / 66.29
TS44(C1,1A) / 321.90 / 73.62 / TS103(C1,1A) / 356.07 / 90.98
TS45(Cs,2A') / 328.05 / 67.32 / TS104(C1,1A) / 324.28 / 78.44
TS46(C1,1A) / 331.30 / 76.95 / TS105(C1,1A) / 355.19 / 99.14
TS47(Cs,2A') / 253.68 / 59.38 / TS106(C1,1A) / 353.26 / 95.60
TS48(Cs, 2A') / 255.46 / 64.04 / TS107(C1,1A) / 355.31 / 103.46
TS49(C3v,2A1) / 252.14 / 54.44 / TS108(Cs,2A') / 372.07 / 100.21
TS50(C3v,2A1) / 260.53 / 57.66 / TS109(Cs, 2A') / 330.49 / 89.40
TS51(Cs,2A') / 302.44 / 63.22 / TS110(C1,2A) / 331.37 / 87.87
TS52(Cs,2A') / 262.91 / 54.11 / TS111(Cs,2A') / 372.20 / 103.51
TS53(C3v,2A1) / 263.64 / 59.13 / TS112(C1,2A) / 361.41 / 100.59
TS54(C1,2A) / 273.79 / 56.94 / TS113(C1,2A) / 364.21 / 97.39
TS55(Cs,2A') / 290.70 / 73.77 / TS114(Cs,1A') / 348.94 / 110.99
TS56(Cs,2A') / 289.36 / 71.42 / TS115(Cs,2A') / 349.30 / 91.40
TS57(C1,2A) / 288.61 / 67.30 / TS116(C1,2A) / 363.95 / 101.51
TS58(C1,2A) / 304.81 / 81.84 / TS117(Cs,1A') / 346.48 / 102.94
TS59(Cs, 2A') / 290.85 / 64.59 / TS118(Cs,1A') / 375.07 / 104.50