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 | |
nĊ3H7 | 117.78 | 0.66 | 118.15 | 9.75 | 118.34 | 118.20 | 119.15 | |
iĊ3H7 | 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 | |
iĊ4H9 | 96.14 | 0.73 | 96.38 | 12.91 | 97.17 | 97.92 | ||
tĊ4H9 | 73.86 | 0.73 | 75.31 | 13.23 | 75.60 | 79.72 | ||
iĊ4H7 | 153.25 | 0.81 | 153.73 | 9.49 | 155.27 | |||
iĊ4H7-i1 | 250.60 | 0.70 | 251.18 | 10.45 |