Table 1. Most encountered molecules after 750 ps of REMD for replicas simulated at various temperatures. For clarity the data set is limited to molecules found at least five times at 423 K.
| Molecule formula | Usual name | Temperature (K) |
|||
| 423 | 604 | 901 | 1407 | ||
| H2O | Water | 554 | 563 | 552 | 577 |
| CO | Carbon monoxide | 248 | 245 | 245 | 302 |
| H2 | Dihydrogen | 55 | 57 | 59 | 155 |
| C2H2O2 | Acetylenediol | 30 | 28 | 29 | 20 |
| H3O+ | Hydronium | 14 | 11 | 13 | 17 |
| C2H3O+ | Ketenium | 12 | 10 | 12 | 3 |
| C2H2O | Ethynol | 9 | 12 | 10 | 15 |
| CH4O2 | Methanediol | 8 | 6 | 7 | 2 |
| CH4O | Methanol | 6 | 9 | 9 | 3 |
| CO2 | Carbon dioxide | 5 | 7 | 7 | 0 |
| CH4 | Methane | 5 | 5 | 5 | 6 |