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Quantum chemical calculations using the complete active space of the valence orbitals have been carried out for HnCCHn (n=0–3) and N2. The quadratic force constants and the stretching potentials of HnCCHn have been calculated at the CASSCF/cc‐pVTZ level. The bond dissociation energies of the C−C bonds of C2 and HC≡CH were computed using explicitly correlated CASPT2‐F12/cc‐pVTZ‐F12 wave functions....
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