Table 2. All Molecules Considered in This Studya.
| name | charge | mult. | basis | no. qubits | level |
|---|---|---|---|---|---|
| methane | 0 | 1 | STO-3G | 18 | Y |
| ethane | 0 | 1 | STO-3G | 32 | N |
| ethene | 0 | 1 | STO-3G | 28 | N |
| propene | 0 | 1 | STO-3G | 42 | N |
| ethyne | 0 | 1 | STO-3G | 24 | N |
| methanol | 0 | 1 | STO-3G | 28 | N |
| ethanol | 0 | 1 | STO-3G | 42 | N |
| isopropanol | 0 | 1 | STO-3G | 56 | N |
| 1-propanol | 0 | 1 | STO-3G | 56 | N |
| propanone | 0 | 1 | STO-3G | 52 | N |
| methanal | 0 | 1 | STO-3G | 24 | N |
| ethanal | 0 | 1 | STO-3G | 38 | N |
| ethanoate ion | –1 | 1 | STO-3G | 46 | N |
| ethanoic acid | 0 | 1 | STO-3G | 48 | N |
| hydrogen peroxide | 0 | 1 | STO-3G | 24 | N |
| ethanamide | 0 | 1 | STO-3G | 50 | N |
| methylamine | 0 | 1 | STO-3G | 30 | N |
| dimethylamine | 0 | 1 | STO-3G | 44 | N |
| ammonia | 0 | 1 | STO-3G | 16 | Y |
| ammonium | 1 | 1 | STO-3G | 18 | Y |
| nitrogen dioxide | 0 | 2 | STO-3G | 30 | N |
| lithium hydroxide | 0 | 1 | STO-3G | 22 | Y |
| sodium hydroxide | 0 | 1 | STO-3G | 30 | N |
| H2 | 0 | 1 | STO-3G | 4 | Y |
| lithium hydride | 0 | 1 | STO-3G | 12 | Y |
| beryllium hydride | 0 | 1 | STO-3G | 14 | Y |
| N2 | 0 | 1 | STO-3G | 20 | Y |
| O2 | 0 | 3 | STO-3G | 20 | Y |
| O2 | 0 | 1 | STO-3G | 20 | Y |
| F2 | 0 | 1 | STO-3G | 20 | Y |
| sodium hydride | 0 | 1 | STO-3G | 20 | Y |
| magnesium hydride | 0 | 1 | STO-3G | 22 | Y |
| Cl2 | 0 | 1 | STO-3G | 36 | N |
| HCl | 0 | 1 | STO-3G | 20 | Y |
| HF | 0 | 1 | STO-3G | 12 | Y |
| carbon dioxide | 0 | 1 | STO-3G | 30 | N |
| carbon monoxide | 0 | 1 | STO-3G | 20 | Y |
| water | 0 | 1 | STO-3G | 14 | Y |
| methylene | 0 | 3 | STO-3G | 14 | Y |
| hydroxide | –1 | 1 | STO-3G | 12 | Y |
| HNO3 | 0 | 1 | STO-3G | 42 | N |
| nitrate | –1 | 1 | STO-3G | 40 | N |
| H | 0 | 2 | STO-3G | 2 | N |
| He | 0 | 1 | STO-3G | 2 | N |
| Li | 0 | 2 | STO-3G | 10 | Y |
| Be | 0 | 1 | STO-3G | 10 | Y |
| B | 0 | 2 | STO-3G | 10 | Y |
| C | 0 | 3 | STO-3G | 10 | Y |
| N | 0 | 4 | STO-3G | 10 | N |
| O | 0 | 3 | STO-3G | 10 | N |
| F | 0 | 2 | STO-3G | 10 | N |
| Ne | 0 | 1 | STO-3G | 10 | N |
| Na | 0 | 2 | STO-3G | 18 | Y |
| Mg | 0 | 1 | STO-3G | 18 | Y |
| Si | 0 | 3 | STO-3G | 18 | Y |
| P | 0 | 4 | STO-3G | 18 | Y |
| S | 0 | 3 | STO-3G | 18 | Y |
| Cl | 0 | 2 | STO-3G | 18 | Y |
| Ar | 0 | 1 | STO-3G | 18 | N |
| K | 0 | 2 | STO-3G | 26 | N |
| I | 0 | 2 | STO-3G | 54 | N |
| Br | 0 | 2 | STO-3G | 36 | N |
| I– | –1 | 1 | STO-3G | 54 | N |
| Br– | –1 | 1 | STO-3G | 36 | N |
| Cl– | –1 | 1 | STO-3G | 18 | N |
| H2 | 0 | 1 | 3-21G | 8 | Y |
| H2 | 0 | 1 | 6-31G | 8 | Y |
| H2 | 0 | 1 | 6-31G** | 20 | Y |
| H2 | 0 | 1 | 6-311G* | 12 | Y |
| H2 | 0 | 1 | 6-311G** | 24 | N |
| HeH+ | 1 | 1 | STO-3G | 4 | Y |
| HeH+ | 1 | 1 | 3-21G | 8 | Y |
| HeH+ | 1 | 1 | 6-31G | 8 | Y |
| HeH+ | 1 | 1 | 6-31G** | 20 | Y |
| HeH+ | 1 | 1 | 6-311G* | 12 | Y |
| HeH+ | 1 | 1 | 6-311G** | 24 | N |
| methylene | 0 | 3 | 3-21G | 14 | N |
| HF | 0 | 1 | 3-21G | 22 | Y |
| lithium hydride | 0 | 1 | 3-21G | 22 | Y |
| H2O | 0 | 1 | 3-21G | 26 | N |
| H3+ | 1 | 1 | STO-3G | 6 | Y |
| H3+ | 1 | 1 | 3-21G | 12 | Y |
| CO3 | 0 | 1 | STO-3G | 40 | N |
| magnesium hydroxide | 0 | 1 | STO-3G | 42 | N |
| H2S | 0 | 1 | STO-3G | 22 | Y |
a
Level corresponds to whether or not the error incurred in Trotterization was considered: N indicates that this analysis was not performed for this system, Y indicates that it was.