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MB16-43 results

Density functional: revTPSS

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 -89.98 -74.10 -69.62
2 02 H2 LiH BH3 O2 F2 MgH2 SiH4 S2 -2 -6 2 4 1 1 2 2 2 737.7865 -91.11 -70.91 -62.09
3 03 H2 LiH CH4 O2 F2 NaH MgH2 AlH3 S2 -2 -13 2 6 1 1 2 2 2 1 518.6576 -61.48 -43.43 -38.17
4 04 H2 BH3 CH4 O2 F2 AlH3 SiH4 -2 -17 6 2 1 1 2 4 356.8481 -52.44 -45.80 -36.77
5 05 H2 BH3 N2 SiH4 P2 Cl2 -2 -4 4 2 2 4 1 147.6828 -8.32 12.91 32.00
6 06 H2 BH3 CH4 N2 O2 MgH2 AlH3 -2 -10 6 2 1 1 2 2 368.4941 -44.01 -31.52 -27.01
7 07 H2 BH3 CH4 N2 O2 F2 MgH2 S2 Cl2 -2 -7 2 4 1 1 2 2 1 1 557.9836 -65.01 -51.04 -48.78
8 08 H2 BeH2 BH3 CH4 O2 F2 AlH3 -2 -17 2 6 4 2 2 2 681.9598 -69.86 -53.51 -48.72
9 09 H2 LiH BH3 CH4 F2 SiH4 Cl2 -2 -6 2 4 2 1 2 1 381.4301 -26.93 -16.70 -12.22
10 10 H2 BH3 CH4 N2 F2 MgH2 SiH4 Cl2 -2 -14 2 6 1 1 2 2 1 46.3073 -34.89 -16.60 -12.60
11 11 H2 BH3 CH4 N2 O2 F2 MgH2 AlH3 -2 -12 4 4 1 1 1 2 2 294.4058 -40.11 -26.09 -24.02
12 12 H2 BH3 CH4 N2 O2 F2 AlH3 P2 Cl2 -2 -11 4 2 2 1 1 4 1 1 453.0647 -50.79 -36.47 -29.99
13 13 H2 CH4 N2 O2 MgH2 S2 -2 -5 4 4 2 2 2 19.8751 -12.96 1.48 9.52
14 14 H2 LiH BH3 O2 AlH3 SiH4 Cl2 -2 -9 2 4 1 4 2 1 384.8895 -67.35 -53.86 -44.51
15 15 H2 BH3 CH4 NaH AlH3 SiH4 S2 Cl2 -2 -15 4 2 2 2 4 1 1 216.0961 -37.64 -23.20 -13.47
16 16 H2 LiH BH3 O2 MgH2 AlH3 SiH4 -2 -19 2 6 1 4 2 4 326.7567 -58.71 -42.39 -27.12
17 17 H2 BH3 CH4 O2 F2 MgH2 SiH4 -2 -9 4 2 1 3 2 2 653.5931 -91.75 -77.44 -76.06
18 18 H2 BH3 N2 O2 F2 AlH3 Cl2 -2 -4 6 1 1 1 2 1 580.8610 -70.85 -58.26 -53.07
19 19 H2 LiH BH3 O2 F2 AlH3 P2 S2 -2 -7 2 4 1 1 4 2 1 664.5600 -62.64 -41.75 -29.03
20 20 H2 BH3 CH4 N2 F2 P2 -2 -11 6 4 2 2 1 242.8055 -29.42 -18.34 -14.01
21 21 H2 BH3 O2 NaH MgH2 AlH3 Cl2 -2 -7 2 2 2 4 4 1 806.2253 -101.86 -81.15 -75.25
22 22 H2 BH3 O2 F2 MgH2 P2 -2 -3 6 2 1 2 1 706.2037 -76.23 -64.26 -59.72
23 23 H2 BH3 CH4 F2 MgH2 SiH4 Cl2 -2 -20 8 2 1 2 4 1 215.3928 -35.26 -18.10 -9.75
24 24 H2 BH3 O2 F2 AlH3 SiH4 S2 -2 -8 2 1 4 2 4 1 1070.6395 -115.45 -99.92 -96.14
25 25 H2 BH3 O2 F2 AlH3 SiH4 -1 -5 2 1 1 1 2 322.4904 -45.48 -39.36 -36.17
26 26 H2 BH3 CH4 O2 MgH2 AlH3 SiH4 P2 -2 -8 2 2 2 2 2 2 1 373.6680 -57.55 -44.20 -36.11
27 27 H2 BH3 CH4 N2 O2 AlH3 S2 Cl2 -2 -12 2 6 2 1 2 1 1 114.9666 -16.10 -1.75 3.40
28 28 BH3 N2 O2 F2 AlH3 -2 4 2 1 1 2 325.1213 -38.46 -25.40 -21.98
29 29 H2 LiH BH3 CH4 N2 F2 SiH4 S2 -2 -9 2 4 2 1 3 2 1 695.1032 -57.93 -42.57 -36.76
30 30 H2 LiH BH3 CH4 F2 AlH3 SiH4 S2 -2 -12 4 2 2 5 2 2 1 1290.7358 -109.70 -93.36 -87.17
31 31 H2 BH3 CH4 O2 F2 AlH3 P2 Cl2 -2 -8 4 2 1 1 2 4 1 534.9003 -56.61 -35.32 -21.41
32 32 H2 LiH BH3 N2 F2 AlH3 SiH4 S2 -2 -11 2 6 1 2 2 2 1 685.5818 -58.05 -41.89 -31.75
33 33 H2 BH3 CH4 N2 F2 AlH3 S2 -2 -6 4 2 2 1 2 2 312.6925 -64.79 -50.18 -42.10
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 -68.93 -50.78 -43.45
35 35 H2 LiH BH3 CH4 O2 AlH3 SiH4 P2 Cl2 -2 -20 2 4 4 1 4 2 1 1 228.1748 -35.05 -16.63 -5.77
36 36 H2 LiH CH4 N2 O2 F2 P2 Cl2 -2 3 2 2 1 2 1 1 1 552.8500 -64.89 -51.60 -48.56
37 37 H2 BH3 CH4 O2 F2 AlH3 SiH4 S2 -2 -19 8 2 2 1 2 2 2 629.7842 -73.14 -57.88 -50.51
38 38 H2 BH3 CH4 N2 F2 AlH3 SiH4 P2 S2 -2 -12 2 2 2 1 2 4 1 1 98.1943 -27.83 -18.83 -8.58
39 39 H2 LiH BH3 CH4 F2 NaH Cl2 -2 -5 2 2 4 2 2 1 436.4044 -26.21 -13.01 -10.63
40 40 H2 BH3 CH4 N2 AlH3 SiH4 -2 -26 6 6 1 2 4 -362.9806 0.10 10.51 20.13
41 41 H2 BH3 CH4 F2 NaH AlH3 S2 -2 -16 4 6 1 2 2 2 160.2909 -5.99 12.46 19.69
42 42 H2 BH3 CH4 N2 O2 F2 AlH3 P2 -2 -11 4 2 1 2 2 4 1 754.6458 -72.18 -61.59 -54.29
43 43 H2 BH3 N2 O2 F2 AlH3 SiH4 -2 -7 2 3 1 1 2 4 421.9683 -75.34 -63.32 -51.98
MD -54.63 -39.89 -32.80
MAD 54.64 41.62 36.75
RMSD 60.99 48.00 43.07