Table 2.

Computed “F‐test”: F₂‐dissociation enthalpy, electron affinity (EA) and ionization potential (IP) of F‐atom and experimental data. All values in kJ mol⁻¹. ^aT=def2‐TZVPP, Q=def2‐QZVPP.

	CCSD(T)/ CBS	DLPNO‐ CCSD(T)/ aug‐cc‐pVQZ nPNO	DLPNO‐CCSD(T)/ aug‐cc‐pVQZ tPNO	BP86 D3BJ/ def2 SVP	PBEh‐3c/ def2‐mSVP	B3LYP D3BJ/ Ta	PW6B95 D3BJ/ Qa	M062X D3(0)/ Qa	B2PLYP D3BJ/ Qa	DSD‐ BLYP‐ D3BJ/ Qa	DSD‐PBEB95‐D3BJ/ Qa	DSD‐PBEP86‐D3BJ/ Qa	exp.13
BDE F2	157.7	150.7	152.2	220.5	106.9	151.9	149.2	138.4	148.4	142.8	146.3	144.3	158.7
EA	−331.2	−327.2	−327.3	−133.5	−123.1	−269.1	−301.2	−296.4	−306.8	−304.6	−291.8	−299.2	−328.2
IP	1680.2	1674.1	1673.7	1692.4	1673.7	1697.4	1696.5	1689.3	1685.8	1681.2	1669.7	1670.5	1681.0