Optimized parameters in the M06-L Methods.
Tested density functionals.
Mean errorsa [kcal/mol for ionization potentials (IPs), electron affinities (EAs), proton affinities (PAs), and kcal/mol per bond for atomization energies (AEs)].
Mean errors for thermochemical kinetics. (The QCISD/MG3 geometries and MG3S basis set are used for calculations in this table.)
Mean errors for noncovalent databases (kcal/mol). (The MG3S basis set is used for calculations in this table.)
Mean errors for the S22 noncovalent database of biological importance.
MUE (kcal/mol) for the , , and databases. (The TZQ basis set is employed for the and databases. The QZVP basis set is employed for the basis set.)
Alkyl bond dissociation energies (, kcal/mol). [The geometries are used in all calculations in this table. All DFT calculations in this table use the basis set.]
Results for systems. [The MG3S basis set and geometries are employed.]
Metal atom excitation energy (kcal/mol). [All calculated excitation energies are for the lowest excited state and include the relativistic contribution. The aug-cc-pVQZ basis sets are employed for Be, Mg, and Cu. The basis set for Pd is taken form Quintal (Ref. 94). The QZVP (Ref. 91) basis set is employed for Mn.]
Performance for the prediction of bond lengths (Å) in the MGBL19 and MLBL13/05 databases. (The MG35 basis set is employed for all functionals in this table.)
Performance for the prediction of harmonic frequencies .(The MG3S basis set is employed for all functionals in this table. Although all values are rounded to the nearest integer in this table, mean errors were computed from unrounded data.)
Comparison to a fifth-rung functional.
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