Table 1.

Benchmark of methods for FIA computation. All values (except column CCSD(T)/CBS and line COF₂) anchored against TMS‐ref. system, in kJ  mol⁻¹. ^aNon‐isodesmic reference data; ^bn=normal, t=tight, ^cT=def2‐TZVPP, Q=def2‐QZVPP; ^dnon‐isodesmic calculation, experimental value: 208.8 kJ mol⁻¹, COF₂ results not considered in MAD/RMSD.