Table 3. Comparisons of the Formation Enthalpies Computed in This Work with Literature Data.
| species | ΔfH298K (this work) | ΔfH298K (Goldsmith)43 | ΔfH298K (ATcT)52,53 | ΔfH298K (Burcat)58 |
|---|---|---|---|---|
| C2H4 | 51.99 | 52.30 | 52.36 | 52.50 |
| Ċ2H5 | 120.61 | 120.92 | 119.99 | 119.70 |
| Ċ2H3 | 297.29 | 297.90 | 296.93 | 296.58 |
| C3H6 | 19.88 | 19.25 | 19.93 | 20.00 |
| nĊ3H7 | 100.23 | 101.67 | 100.94 | 101.32 |
| iĊ3H7 | 87.92 | 88.70 | 88.45 | 90.19 |
| Ċ3H5-s | 267.07 | 268.19 | 267.38 | 265.53 |
| Ċ3H5-t | 251.79 | 253.13 | 252.58 | 237.65 |
| Ċ3H5-a | 165.55 | 169.87 | 168.31 | 168.60 |
| C4H8-1 | –0.21 | –0.00 | 0.05 | –0.03 |
| C4H8-2 | –11.30 | –11.30 | –11.18 | –11.19 |
| Ċ4H9-1 | 78.86 | 80.75 | 80.23 | 81.80 |
| Ċ4H9-2 | 68.02 | 69.45 | 66.07 | 70.22 |
| Ċ4H7-11 | 246.82 | 248.11 | 245.87 | |
| Ċ4H7-12 | 232.66 | 231.16 | ||
| Ċ4H7-13 | 135.21 | 137.65 | 136.11 | |
| Ċ4H7-14 | 206.50 | 208.36 | 204.60 | |
| Ċ4H7-22 | 223.32 | 225.10 | 223.85 | |
| iC4H8 | –17.60 | –17.15 | –17.05 | –17.57 |
| iĊ4H9 | 72.29 | 74.48 | 73.18 | 73.79 |
| tĊ4H9 | 50.77 | 54.39 | 50.30 | 55.04 |
| iĊ4H7 | 134.68 | 139.32 | 137.60 | |
| iĊ4H7-i1 | 233.84 |