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NBPRC results

Density functional: TPSS0

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 -0.71 -1.59 -2.15
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 1.47 2.03 2.39
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 3.93 4.20 4.47
4 nh2-bh2 cbut -2 1 -19.5 -0.03 -2.17 -3.23
5 nh2-bh2 bz h2 -3 1 3 -48.9 4.25 2.80 1.28
6 nh2-bh2 ch -3 1 -46.1 3.98 -1.67 -3.73
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 -1.24 -2.12 -3.26
8 K_H BH3PH3 H2 1 -1 -1 40.4 -3.21 -3.93 -4.27
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 0.73 -1.85 -2.66
10 K_F BF3PMe3 H2 1 -1 -1 18.5 0.41 -1.64 -0.52
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 5.37 -0.03 -2.17
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 -2.94 -3.92 -2.24
MD 1.00 -0.82 -1.34
MAD 2.36 2.33 2.70
RMSD 2.92 2.60 2.92