Open Access
Table A.1
List of BASECOL2023 molecules with the associated cases.
| Cases | Description | Molecules |
|---|---|---|
| dcs | Diatomic cs | 36ArH+, 36ArD+, AlO+, CF+, CH+, CN−, CO, CS |
| H2, HD, HeH+, HCl, HF, KCl, NaH, NeH+, NO+, NS+, PN, SiH+, SiO, SiS | ||
| hunda | Diatomic os: hund’s case a | CH (X2Π), OH (X2Π), OD (X2Π), NO (X2Π), SH (X2Π), C6H (X2Π) |
| hundb(a) | Diatomic os: hund’s case b |  , CN (X2Σ+), 13CN (X2Σ+), C15N (X2Σ+), CO+ (X2Σ+) |
 |
||
| ltcs | linear triatomic cs | AlCN, AlNC, C3, C2H−, CO2, HCN, HNC, DCN, DNC, HCO+, HC17O+, DCO+, HCP, HCS+, N2H+, OCS |
| nltcs | non-linear triatomic cs | D2O, HDO, H2O, H2S, SiC2, SO2 |
| stcs | symmetric top cs |  , H3O+, NH3, ND3, CH3CN, CH3NC, CH3OH |
| lpcs | linear polyatomic cs | CNCN, C6H−, HC3N, HCCNC, HNCCC, HMgNC, NCCNH+, C3O, C3S, C4H− , C5, C5O, C5S |
| asymcs | asymmetric cs | H2CO, HOCO+, C3H2, NH2D, ND2H |
| asymos | asymmetric os | none |
| sphcs | spherical cs | none |
| sphos | spherical os | none |
| ltos | linear triatomic os | C2H (X2Σ+), C2D (X2Σ+), C2N− (X3Σ−), C2O(X3Σ−), MgCN (X2Σ+), MgNC (X2Σ+) |
| lpos | linear polyatomic os | none |
| nltos | non-linear triatomic os | NH2 (X2 B1), CH2 (X3 B1) HCO |
Notes. cs and os denote closed shell and open shell molecules. The molecules in blue have issues with the case assignment; this is explained in the text (see Sect. 2.3).(a) The hundb case includes intermediate coupling based on Hund’s case b.
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