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NBPRC results

Density functional: revTPSS0

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 -0.72 -1.46 -1.69
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 0.26 0.72 0.82
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 2.86 3.08 3.17
4 nh2-bh2 cbut -2 1 -19.5 -0.63 -2.43 -2.96
5 nh2-bh2 bz h2 -3 1 3 -48.9 0.12 -1.12 -2.58
6 nh2-bh2 ch -3 1 -46.1 2.86 -1.94 -3.03
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -0.68 -1.42 -2.36
8 K_H BH3PH3 H2 1 -1 -1 40.4 -3.09 -3.71 -3.80
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 1.01 -1.22 -2.08
10 K_F BF3PMe3 H2 1 -1 -1 18.5 -0.00 -1.74 -0.43
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 4.81 0.20 -2.57
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 -2.15 -3.03 -0.92
MD 0.39 -1.17 -1.54
MAD 1.60 1.84 2.20
RMSD 2.16 2.10 2.42