Table 8: Higher states corresponding to higher asymptotes see Table 2 and text.

State 𝑅 𝑒 (Å) 𝜔 𝑒 (cm-1) 𝐷 𝑒 (eV)
CB3LP0GP0B3LW91B86CB3LP0GP0B3LW91B86CB3LP0GP0B3LW91B86

3 Σ + 𝑢 2.5272.5462.7112.5782.5312.5321681641151501631600.9140.9380.1740.636*0.5550.644*
3 Σ + 𝑔 2.7372.7695.7722.8022.712.714185196231681931860.5330.7280.5960.4210.1180.094
1 Σ + 𝑢 2.602.6302.7872.6792.6222.605149142921201341400.8390.6770.2310.5830.5130.539
1 Σ + 𝑔 3.4443.3888.4343.4493.2563.21174146191181311390.3390.3330.3830.0970.1520.153
3 Π 𝑢 2.9193.0803.1623.3523.3233.4519982725951451.4160.95 0.900.646*0.0390.040*
3 Π 𝑔 2.4872.5044.7482.5242.4912.485178174411631711721.1400.4340.6350.213*0.1430.20
3 Σ + 𝑢 2.5192.532diss2.5512.5462.506172171diss1581661640.9050.270diss0.5150.4820.480
3 Σ + 𝑔 2.5692.583diss2.6032.5132.563153150diss1451401500.2470.158*diss0.163*0.1500.157
1 Π 𝑢 3.6505.7506.2099.026dissdiss123142212dissdiss1.500.4830.4860.274dissdiss
1 Π 𝑔 2.4592.4826.3172.4952.4722.465190184261741801821.4170.3440.4820.46*0.430.393
1 Σ + 𝑢 2.5342.555diss2.5852.5372.533169167diss1551621591.1250.302*diss0.50*0.5610.560
1 Σ + 𝑔 2.7042.682diss4.2372.6162.583281288diss2962442100.517*0.298diss0.218*0.1460.165

All values with SFH and aug-cc-pVTZ basis set. For the acronyms, see Table 5. See text.