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NBPRC results

Density functional: mPWPW91

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 nh3 bh3 nh3-bh3 -1 -1 1 -32.1 -0.99 -2.20 -2.81
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 0.30 1.08 1.41
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 -0.06 0.30 0.58
4 nh2-bh2 cbut -2 1 -19.5 3.42 0.53 -0.68
5 nh2-bh2 bz h2 -3 1 3 -48.9 5.66 3.85 1.52
6 nh2-bh2 ch -3 1 -46.1 9.53 2.15 -0.30
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -3.57 -4.70 -6.34
8 K_H BH3PH3 H2 1 -1 -1 40.4 -1.47 -2.55 -2.74
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 1.17 -1.85 -3.35
10 K_F BF3PMe3 H2 1 -1 -1 18.5 3.93 0.75 2.96
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 8.05 1.04 -2.28
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 0.56 -1.12 1.98
MD 2.21 -0.23 -0.84
MAD 3.23 1.84 2.25
RMSD 4.40 2.25 2.74