The forward and reverse barrier heights ( and ), energies of reaction (ΔV), and mean unsigned deviations (MUDs) from the benchmark for the hydrogen abstraction from cyclopentane by OH radical. The single-point energies are calculated based on the geometries optimized by M08-HX/MG3S (upper panel) and M06-2X/MG3S (lower panel). All the energies are relative to the total energies of the reactants in kcal mol⁻¹ with ZPE excluded.

Method			ΔV	MUD
Calculated at geometries optimized by M08-HX/MG3S
CCSD(T)-F12a/jun-cc-pVTZ	1.27	22.65	−21.38	—
M05-2X/MG3S	1.05	22.96	−21.91	0.35
M05-2X/jun-cc-pVTZ	0.94	23.16	−22.22	0.56
M05-2X/jul-cc-pVTZ	0.90	23.12	−22.22	0.56
M05-2X/aug-cc-pVTZ	0.83	23.11	−22.27	0.60
M06-2X/MG3S	0.87	22.35	−21.48	0.27
M06-2X/jun-cc-pVTZ	0.85	22.68	−21.83	0.30
M06-2X/jul-cc-pVTZ	0.80	22.63	−21.83	0.31
M06-2X/aug-cc-pVTZ	0.75	22.62	−21.87	0.35
Calculated at geometries optimized by M06-2X/MG3S
CCSD(T)-F12a/jun-cc-pVTZ	1.18	22.59	−21.40	—
M05-2X/MG3S	1.03	22.90	−21.87	0.31
M05-2X/jun-cc-pVTZ	0.94	23.12	−22.18	0.52
M05-2X/jul-cc-pVTZ	0.89	23.08	−22.19	0.52
M05-2X/aug-cc-pVTZ	0.83	23.07	−22.24	0.56
M06-2X/MG3S	0.85	22.32	−21.47	0.22
M06-2X/jun-cc-pVTZ	0.84	22.66	−21.82	0.28
M06-2X/jul-cc-pVTZ	0.80	22.61	−21.82	0.27
M06-2X/aug-cc-pVTZ	0.74	22.60	−21.86	0.30