Schematic specification of notation for orbital indices in the defined orbital spaces.
Total energies of the singlet (E(1 A 1)) and triplet (E(3 B 1)) methylene CH2 in E h and the singlet-triplet separation in kcal/mol. CAS (6e, 6o) for all the methods. The CABS singles correction is not included.
Valence correlation energies (in E h ) of the Ne atom with aug-cc-pVXZ for OBS and aug-cc-pVXZ/OptRI for CABS as denoted by aXZ. A Slater geminal with γ = 1.5 a.u. has been used.
Reaction energies (in E h ) of the dissociation C2H2 + 3H2 → 2CH4 computed by CCSD(T), F12-CCSD(T), and CCSD(T)(F12*).
Equilibrium bond length R e (Å) and harmonic vibrational constant ω e (cm−1) of N2 computed by CCSD(T), F12-CCSD(T), and CCSD(T)(F12*).
List of abbreviations.
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