back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to ICONF main page   back to MPW2PLYP main page

ICONF results

Density functional: MPW2PLYP

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 N3H5_1 N3H5_2 -1 1 0.90 0.07 0.16 0.10
2 N3H5_1 N3H5_3 -1 1 5.29 -0.01 0.13 0.04
3 N4H6_1 N4H6_2 -1 1 0.13 0.45 0.60 0.47
4 N4H6_1 N4H6_3 -1 1 2.33 0.56 0.73 0.60
5 N3P3H12_1 N3P3H12_2 -1 1 12.16 0.36 0.43 0.39
6 SI5H12_1 SI5H12_2 -1 1 0.10 -0.36 -0.17 -0.13
7 SI5H12_1 SI5H12_3 -1 1 1.03 0.04 -0.01 -0.02
8 SI5H12_1 SI5H12_4 -1 1 3.51 0.27 -0.12 0.00
9 SI6H12_1 SI6H12_2 -1 1 1.69 0.31 0.26 0.15
10 P7H7_1 P7H7_2 -1 1 1.40 0.28 0.53 0.35
11 S4O4_1 S4O4_2 -1 1 4.39 0.13 -0.06 0.03
12 S8_1 S8_2 -1 1 9.16 0.92 0.47 0.42
13 H2S2O7_1 H2S2O7_2 -1 1 0.55 0.05 0.01 0.03
14 H2S2O7_1 H2S2O7_3 -1 1 3.55 -0.40 -0.27 -0.29
15 H4P2O7_1 H4P2O7_2 -1 1 1.33 0.04 -0.00 0.02
16 H4P2O7_1 H4P2O7_3 -1 1 3.66 -0.43 -0.49 -0.41
17 H4P2O7_1 H4P2O7_4 -1 1 4.35 -1.03 -0.79 -0.84
MD 0.07 0.08 0.05
MAD 0.34 0.31 0.25
RMSD 0.44 0.40 0.35