K. Kahn

Validating orbital-optimized linearized coupled-cluster theory for high-accuracy thermochemistry and spectroscopy of prototypical π-systems: Ethylene and its ions.

High-level ab initio estimates for the equilibrium structure (rCC = 1.330 79 ± 0.000 31 Å, rCH = 1.080 75 ± 0.000 21 Å, and αCCH = 121.423° ± 0.023°), the adiabatic ionization energy (10.52 eV), and the 0 K proton affinity (673.2 kJ/mol) of ethylene were obtained via focal-point extrapolation of coupled cluster results...