Table 1.
List of chemical compounds used in the WS22 database.
| Name | Molecular formula | SMILES | Number of atoms | configuration labels |
|---|---|---|---|---|
| urea | CH4N2O | C( = O)(N)N | 8 | S0, S1 |
| acrolein | C3H4O | C = CC = O | 8 | cis, trans |
| alanine | C3H7NO2 | CC(C( = O)O)N | 13 | M1, M2, M3, M4 |
| toluene | C7H8 | CC1 = CC = CC = C1 | 15 | S0 |
| thymine | C5H6N2O2 | CC1 = CNC( = O)NC1 = O | 15 | S0, S1 |
| 2-nitrophenol | C6H5NO3 | C1 = CC = C(C( = C1)[N + ]( = O)[O-])O | 15 | S0, S1 |
| urocanic acid | C6H6N2O2 | C1 = C(NC = N1)C = CC( = O)O | 16 | cis_1, cis_2, cis_3, cis_4 trans_1, trans_2, trans3, trans_4 |
| SMA | C8H9NO | CN = CC1 = CC = CC = C1O | 19 | cis_1, cis_2, trans_1, trans_2 |
| DMABN | C9H10N2 | CN(C)C1 = CC = C(C = C1)C#N | 21 | S0, S1 |
| o-HBDI | C10H8N2O2 | C1 = CC = C(C( = C1)C = C2C( = O)NC = N2)O | 22 | cis, trans |
The last column contains the unique labels that denote the equilibrium reference conformations from which new geometries are sampled using Wigner distribution.