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. 2017 Jul 24;114(32):8487–8492. doi: 10.1073/pnas.1705670114

Table 3.

MUEs (kilocalories per mole) for ligand dissociation energies of large cationic transition-metal complexes (WCCR10)

Functional Type WCCR10
revM06-L Meta-GGA 4.81
MN15 Hybrid meta-NGA 5.04
M06-L Meta-GGA 5.24
MN15-L Meta-NGA 5.46
PBE0 Hybrid GGA 6.40
GAM NGA 6.60
ωB97X-D RS-hybrid GGA+MM* 7.29
PBE GGA 7.58
TPSS GGA 7.84
B3LYP Hybrid GGA 9.30
*

MM denotes molecular mechanics dispersion corrections to the SCF energy.