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. 2021 Jun 8;125(23):5124–5145. doi: 10.1021/acs.jpca.1c03168

Table 2. Formation Enthalpies and Uncertainties (2σ) Computed via Isodesmic and Atomization Methods, together with ATcT, ANL0, and ANL1 Formation Enthalpies and Uncertainties.

species isodesmic (0 K, kJ mol–1) isodesmic (2σ) atomization (0 K, kJ mol–1) atomization (2σ) ATcT52,53 (0 K, kJ mol–1) ANL054 ANL154 Burcat58 (0 K, kJ mol–1)
C2H4 60.60 0.45 61.36 3.85 60.88 60.20 60.20 61.03
Ċ2H5 131.65 0.74 131.06 6.65 131.06 131.30 131.00 130.77
Ċ2H3 301.49 0.96 301.26 5.41 301.13 300.90 300.50 300.87
C3H6 35.03 0.36 35.85 7.33 34.93 34.50   35.01
3H7 117.78 0.66 118.15 9.75 118.34 118.20   119.15
3H7 105.33 0.92 105.71 9.63 105.32 105.10   108.24
Ċ3H5-s 277.86 0.87 278.38 7.53 278.22 278.40   276.29
Ċ3H5-t 262.28 0.95 262.80 6.86 262.98 263.00    
Ċ3H5-a 177.44 2.00 179.03 6.69 180.03 179.60   180.40
C4H8-1 21.15 0.20 22.40 10.66 21.00 21.30   20.82
C4H8-2 9.40 0.25 10.63 10.86 9.38 9.60   9.39
Ċ4H9-1 102.20 0.77 102.52 13.08 102.74 103.20   105.91
Ċ4H9-2 90.76 0.74 91.55 12.82 90.84 90.90   94.95
Ċ4H7-11 263.61 0.79 263.97 10.27       262.76
Ċ4H7-12 248.88 0.81 249.16 9.84       248.45
Ċ4H7-13 152.70 0.81 152.04 9.48       153.55
Ċ4H7-14 222.83 0.77 224.34 12.26       220.92
Ċ4H7-22 239.46 1.24 240.21 9.97       239.74
iC4H8 3.61 0.31 5.19 10.72 4.01 4.20   3.46
4H9 96.14 0.73 96.38 12.91 97.17     97.92
4H9 73.86 0.73 75.31 13.23 75.60     79.72
4H7 153.25 0.81 153.73 9.49       155.27
4H7-i1 250.60 0.70 251.18 10.45