back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to MB16-43 main page   back to PBE main page

MB16-43 results

Density functional: PBE

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 01 H2 BH3 N2 O2 F2 NaH AlH3 Cl2 -2 -4 4 2 2 1 2 2 1 869.5971 -37.45 -26.26 -20.20
2 02 H2 LiH BH3 O2 F2 MgH2 SiH4 S2 -2 -6 2 4 1 1 2 2 2 737.7865 -35.17 -21.09 -10.89
3 03 H2 LiH CH4 O2 F2 NaH MgH2 AlH3 S2 -2 -13 2 6 1 1 2 2 2 1 518.6576 -50.56 -37.99 -31.30
4 04 H2 BH3 CH4 O2 F2 AlH3 SiH4 -2 -17 6 2 1 1 2 4 356.8481 2.97 8.21 15.85
5 05 H2 BH3 N2 SiH4 P2 Cl2 -2 -4 4 2 2 4 1 147.6828 38.57 52.98 72.41
6 06 H2 BH3 CH4 N2 O2 MgH2 AlH3 -2 -10 6 2 1 1 2 2 368.4941 3.43 12.48 17.75
7 07 H2 BH3 CH4 N2 O2 F2 MgH2 S2 Cl2 -2 -7 2 4 1 1 2 2 1 1 557.9836 -36.54 -26.76 -22.77
8 08 H2 BeH2 BH3 CH4 O2 F2 AlH3 -2 -17 2 6 4 2 2 2 681.9598 -39.82 -28.56 -21.86
9 09 H2 LiH BH3 CH4 F2 SiH4 Cl2 -2 -6 2 4 2 1 2 1 381.4301 -2.92 4.49 9.56
10 10 H2 BH3 CH4 N2 F2 MgH2 SiH4 Cl2 -2 -14 2 6 1 1 2 2 1 46.3073 -1.70 10.98 17.05
11 11 H2 BH3 CH4 N2 O2 F2 MgH2 AlH3 -2 -12 4 4 1 1 1 2 2 294.4058 -25.10 -14.42 -11.70
12 12 H2 BH3 CH4 N2 O2 F2 AlH3 P2 Cl2 -2 -11 4 2 2 1 1 4 1 1 453.0647 -0.80 9.46 16.60
13 13 H2 CH4 N2 O2 MgH2 S2 -2 -5 4 4 2 2 2 19.8751 15.32 26.10 34.53
14 14 H2 LiH BH3 O2 AlH3 SiH4 Cl2 -2 -9 2 4 1 4 2 1 384.8895 13.93 23.23 32.83
15 15 H2 BH3 CH4 NaH AlH3 SiH4 S2 Cl2 -2 -15 4 2 2 2 4 1 1 216.0961 -13.38 -3.36 6.38
16 16 H2 LiH BH3 O2 MgH2 AlH3 SiH4 -2 -19 2 6 1 4 2 4 326.7567 22.70 34.02 48.54
17 17 H2 BH3 CH4 O2 F2 MgH2 SiH4 -2 -9 4 2 1 3 2 2 653.5931 -24.03 -13.29 -10.82
18 18 H2 BH3 N2 O2 F2 AlH3 Cl2 -2 -4 6 1 1 1 2 1 580.8610 1.95 11.24 17.18
19 19 H2 LiH BH3 O2 F2 AlH3 P2 S2 -2 -7 2 4 1 1 4 2 1 664.5600 -8.58 5.42 19.49
20 20 H2 BH3 CH4 N2 F2 P2 -2 -11 6 4 2 2 1 242.8055 15.05 23.24 28.20
21 21 H2 BH3 O2 NaH MgH2 AlH3 Cl2 -2 -7 2 2 2 4 4 1 806.2253 -50.95 -36.82 -28.96
22 22 H2 BH3 O2 F2 MgH2 P2 -2 -3 6 2 1 2 1 706.2037 -29.37 -20.37 -15.23
23 23 H2 BH3 CH4 F2 MgH2 SiH4 Cl2 -2 -20 8 2 1 2 4 1 215.3928 34.69 46.51 55.80
24 24 H2 BH3 O2 F2 AlH3 SiH4 S2 -2 -8 2 1 4 2 4 1 1070.6395 -85.07 -73.83 -68.91
25 25 H2 BH3 O2 F2 AlH3 SiH4 -1 -5 2 1 1 1 2 322.4904 -10.12 -5.59 -2.31
26 26 H2 BH3 CH4 O2 MgH2 AlH3 SiH4 P2 -2 -8 2 2 2 2 2 2 1 373.6680 -19.22 -9.64 -1.25
27 27 H2 BH3 CH4 N2 O2 AlH3 S2 Cl2 -2 -12 2 6 2 1 2 1 1 114.9666 3.93 14.49 20.38
28 28 BH3 N2 O2 F2 AlH3 -2 4 2 1 1 2 325.1213 20.36 29.73 34.72
29 29 H2 LiH BH3 CH4 N2 F2 SiH4 S2 -2 -9 2 4 2 1 3 2 1 695.1032 -18.79 -8.10 -0.92
30 30 H2 LiH BH3 CH4 F2 AlH3 SiH4 S2 -2 -12 4 2 2 5 2 2 1 1290.7358 -80.38 -68.43 -61.67
31 31 H2 BH3 CH4 O2 F2 AlH3 P2 Cl2 -2 -8 4 2 1 1 2 4 1 534.9003 -10.21 4.49 18.92
32 32 H2 LiH BH3 N2 F2 AlH3 SiH4 S2 -2 -11 2 6 1 2 2 2 1 685.5818 3.34 14.53 25.39
33 33 H2 BH3 CH4 N2 F2 AlH3 S2 -2 -6 4 2 2 1 2 2 312.6925 3.36 14.02 22.58
34 34 H2 BH3 CH4 N2 O2 F2 MgH2 AlH3 SiH4 P2 -2 -10 2 2 1 2 1 2 2 2 1 538.2642 -34.57 -22.12 -13.14
35 35 H2 LiH BH3 CH4 O2 AlH3 SiH4 P2 Cl2 -2 -20 2 4 4 1 4 2 1 1 228.1748 1.94 14.79 26.00
36 36 H2 LiH CH4 N2 O2 F2 P2 Cl2 -2 3 2 2 1 2 1 1 1 552.8500 -25.40 -15.81 -11.32
37 37 H2 BH3 CH4 O2 F2 AlH3 SiH4 S2 -2 -19 8 2 2 1 2 2 2 629.7842 -22.55 -11.87 -3.83
38 38 H2 BH3 CH4 N2 F2 AlH3 SiH4 P2 S2 -2 -12 2 2 2 1 2 4 1 1 98.1943 37.63 44.15 53.67
39 39 H2 LiH BH3 CH4 F2 NaH Cl2 -2 -5 2 2 4 2 2 1 436.4044 -11.34 -1.84 1.88
40 40 H2 BH3 CH4 N2 AlH3 SiH4 -2 -26 6 6 1 2 4 -362.9806 50.64 58.34 67.02
41 41 H2 BH3 CH4 F2 NaH AlH3 S2 -2 -16 4 6 1 2 2 2 160.2909 -4.41 8.05 16.94
42 42 H2 BH3 CH4 N2 O2 F2 AlH3 P2 -2 -11 4 2 1 2 2 4 1 754.6458 -26.41 -18.85 -11.38
43 43 H2 BH3 N2 O2 F2 AlH3 SiH4 -2 -7 2 3 1 1 2 4 421.9683 -4.88 4.05 14.92
MD -10.23 0.23 8.05
MAD 22.78 21.86 24.26
RMSD 30.20 27.92 30.59