Table 7: Dissociation energies ( e V ) of the lowest states corresponding to the lowest two asymptotes.

Method 3 Π 𝑔 3 Σ + 𝑢 3 Π 𝑢 3 Σ + 𝑔 1 Π 𝑔 1 Σ + 𝑢 1 Π 𝑢 1 Σ + 𝑔

PQ1.6261.3470.00650.0501.7030.5790.01800.112*
PT1.6241.3480.00650.0501.6980.5720.01750.08*
W91T1.4231.23 diss0.0311.6540.541diss0.027
P0T1.4811.3320.00340.00312.3871.2470.4130.10
GP0T1.431.316diss0.01482.3851.1110.2700.279
CB3LT1.4361.281dissdiss2.2981.1260.0990.292*
B3LT1.451.189diss0.00332.2261.1250.3930.148*
BLT1.5141.181diss0.4681.4260.361diss0.542
B86T1.5931.312diss0.06731.6880.5460.0080.058
LDAT2.1191.7041.4561.9022.0890.7980.1450.788
[17]a1.5021.2250.026diss2.7131.1890.7340.60
[17]b1.4571.2040.110diss2.6941.2920.7180.204
[87]c0.910.90dissdiss2.350.71
[19]d1.210.950.016diss2.261.120.630.32
[88]d1.100.98diss2.431.130.66
[89]d1.050.87dissdiss2.421.060.830.44
[90]e1.411.21
exp 0 . 0 2 7 f 1 . 1 1 7 g

For the acronyms, see Table 5. T,QAs in Table 5. *See text. aWith DK-CASPT2. bWith DK-MRACPF. cWith CI. d With MRCI. eWith CCSD(T). fFrom [96]. gFrom [94] ( 1 . 1 1 7 ± 0 . 0 2 5 ), whereas [91] gives the value 1.30.