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NBPRC results

Density functional: HCTH

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 3.86 2.21 -1.26
2 nh3-bh3 nh2-bh2 h2 -1 1 1 -0.2 -2.39 -1.31 0.32
3 nh2-bh2 nh-bh h2 -1 1 1 37.6 -1.75 -1.25 -0.27
4 nh2-bh2 cbut -2 1 -19.5 9.61 5.76 -1.56
5 nh2-bh2 bz h2 -3 1 3 -48.9 9.83 7.63 -1.93
6 nh2-bh2 ch -3 1 -46.1 21.87 12.42 0.02
7 BH3PH3 BH3 PH3 1 -1 -1 -25.2 0.34 -1.11 -9.91
8 K_H BH3PH3 H2 1 -1 -1 40.4 1.18 -0.29 0.61
9 BF3PMe3 BF3 PMe3 1 -1 -1 -15.2 3.60 0.25 -7.56
10 K_F BF3PMe3 H2 1 -1 -1 18.5 6.55 2.07 7.08
11 BCl3PMe3 BCl3 PMe3 1 -1 -1 -31.2 12.31 3.54 -6.72
12 K_Cl BCl3PMe3 H2 1 -1 -1 17.6 2.03 -0.23 8.08
MD 5.59 2.47 -1.09
MAD 6.28 3.17 3.78
RMSD 8.68 4.76 5.20