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ACONF results

Density functional: MPW1B95

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 B_T B_G -1 1 0.598 0.15 0.02 0.03
2 P_TT P_TG -1 1 0.614 0.07 -0.07 -0.07
3 P_TT P_GG -1 1 0.961 0.30 -0.14 -0.07
4 P_TT P_GX -1 1 2.813 0.19 -0.19 -0.16
5 H_ttt H_gtt -1 1 0.595 0.02 -0.14 -0.14
6 H_ttt H_tgt -1 1 0.604 0.05 -0.11 -0.11
7 H_ttt H_tgg -1 1 0.934 0.27 -0.23 -0.16
8 H_ttt H_gtg -1 1 1.178 0.21 -0.13 -0.11
9 H_ttt H_g+t+g- -1 1 1.302 0.16 -0.12 -0.13
10 H_ttt H_ggg -1 1 1.250 0.31 -0.49 -0.34
11 H_ttt H_g+x-t+ -1 1 2.632 0.15 -0.29 -0.27
12 H_ttt H_t+g+x- -1 1 2.740 0.07 -0.36 -0.33
13 H_ttt H_g+x-g- -1 1 3.283 0.15 -0.40 -0.39
14 H_ttt H_x+g-g- -1 1 3.083 0.36 -0.44 -0.34
15 H_ttt H_x+g-x+ -1 1 4.925 0.21 -0.57 -0.51
MD 0.18 -0.24 -0.21
MAD 0.18 0.25 0.21
RMSD 0.20 0.30 0.25