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MB16-43 results

Density functional: TPSSh

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 -56.72 -40.63 -34.81
2 02 H2 LiH BH3 O2 F2 MgH2 SiH4 S2 -2 -6 2 4 1 1 2 2 2 737.7865 -66.98 -46.49 -35.36
3 03 H2 LiH CH4 O2 F2 NaH MgH2 AlH3 S2 -2 -13 2 6 1 1 2 2 2 1 518.6576 -60.64 -42.43 -34.85
4 04 H2 BH3 CH4 O2 F2 AlH3 SiH4 -2 -17 6 2 1 1 2 4 356.8481 -53.22 -46.17 -35.73
5 05 H2 BH3 N2 SiH4 P2 Cl2 -2 -4 4 2 2 4 1 147.6828 -0.85 20.36 42.93
6 06 H2 BH3 CH4 N2 O2 MgH2 AlH3 -2 -10 6 2 1 1 2 2 368.4941 -35.60 -22.78 -17.17
7 07 H2 BH3 CH4 N2 O2 F2 MgH2 S2 Cl2 -2 -7 2 4 1 1 2 2 1 1 557.9836 -47.89 -33.84 -30.41
8 08 H2 BeH2 BH3 CH4 O2 F2 AlH3 -2 -17 2 6 4 2 2 2 681.9598 -68.56 -52.12 -45.97
9 09 H2 LiH BH3 CH4 F2 SiH4 Cl2 -2 -6 2 4 2 1 2 1 381.4301 -21.87 -11.36 -6.00
10 10 H2 BH3 CH4 N2 F2 MgH2 SiH4 Cl2 -2 -14 2 6 1 1 2 2 1 46.3073 -39.77 -21.29 -15.62
11 11 H2 BH3 CH4 N2 O2 F2 MgH2 AlH3 -2 -12 4 4 1 1 1 2 2 294.4058 -45.54 -30.74 -27.68
12 12 H2 BH3 CH4 N2 O2 F2 AlH3 P2 Cl2 -2 -11 4 2 2 1 1 4 1 1 453.0647 -39.55 -25.00 -16.70
13 13 H2 CH4 N2 O2 MgH2 S2 -2 -5 4 4 2 2 2 19.8751 -14.70 0.33 9.35
14 14 H2 LiH BH3 O2 AlH3 SiH4 Cl2 -2 -9 2 4 1 4 2 1 384.8895 -49.21 -35.69 -23.94
15 15 H2 BH3 CH4 NaH AlH3 SiH4 S2 Cl2 -2 -15 4 2 2 2 4 1 1 216.0961 -43.74 -29.23 -16.62
16 16 H2 LiH BH3 O2 MgH2 AlH3 SiH4 -2 -19 2 6 1 4 2 4 326.7567 -58.81 -42.38 -23.67
17 17 H2 BH3 CH4 O2 F2 MgH2 SiH4 -2 -9 4 2 1 3 2 2 653.5931 -68.61 -53.63 -51.52
18 18 H2 BH3 N2 O2 F2 AlH3 Cl2 -2 -4 6 1 1 1 2 1 580.8610 -40.61 -27.58 -21.74
19 19 H2 LiH BH3 O2 F2 AlH3 P2 S2 -2 -7 2 4 1 1 4 2 1 664.5600 -47.00 -26.24 -10.33
20 20 H2 BH3 CH4 N2 F2 P2 -2 -11 6 4 2 2 1 242.8055 -21.98 -10.52 -5.42
21 21 H2 BH3 O2 NaH MgH2 AlH3 Cl2 -2 -7 2 2 2 4 4 1 806.2253 -73.44 -52.82 -43.99
22 22 H2 BH3 O2 F2 MgH2 P2 -2 -3 6 2 1 2 1 706.2037 -50.54 -38.03 -32.94
23 23 H2 BH3 CH4 F2 MgH2 SiH4 Cl2 -2 -20 8 2 1 2 4 1 215.3928 -45.90 -28.68 -17.75
24 24 H2 BH3 O2 F2 AlH3 SiH4 S2 -2 -8 2 1 4 2 4 1 1070.6395 -89.29 -73.28 -68.12
25 25 H2 BH3 O2 F2 AlH3 SiH4 -1 -5 2 1 1 1 2 322.4904 -34.97 -28.61 -24.85
26 26 H2 BH3 CH4 O2 MgH2 AlH3 SiH4 P2 -2 -8 2 2 2 2 2 2 1 373.6680 -45.69 -32.04 -22.39
27 27 H2 BH3 CH4 N2 O2 AlH3 S2 Cl2 -2 -12 2 6 2 1 2 1 1 114.9666 -25.07 -10.22 -3.85
28 28 BH3 N2 O2 F2 AlH3 -2 4 2 1 1 2 325.1213 -17.65 -4.20 -0.55
29 29 H2 LiH BH3 CH4 N2 F2 SiH4 S2 -2 -9 2 4 2 1 3 2 1 695.1032 -43.61 -28.12 -20.74
30 30 H2 LiH BH3 CH4 F2 AlH3 SiH4 S2 -2 -12 4 2 2 5 2 2 1 1290.7358 -82.48 -65.61 -57.57
31 31 H2 BH3 CH4 O2 F2 AlH3 P2 Cl2 -2 -8 4 2 1 1 2 4 1 534.9003 -42.17 -20.73 -3.09
32 32 H2 LiH BH3 N2 F2 AlH3 SiH4 S2 -2 -11 2 6 1 2 2 2 1 685.5818 -47.66 -31.36 -19.16
33 33 H2 BH3 CH4 N2 F2 AlH3 S2 -2 -6 4 2 2 1 2 2 312.6925 -42.02 -26.98 -17.54
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 -54.48 -36.27 -26.91
35 35 H2 LiH BH3 CH4 O2 AlH3 SiH4 P2 Cl2 -2 -20 2 4 4 1 4 2 1 1 228.1748 -49.88 -31.33 -17.14
36 36 H2 LiH CH4 N2 O2 F2 P2 Cl2 -2 3 2 2 1 2 1 1 1 552.8500 -33.03 -19.36 -15.73
37 37 H2 BH3 CH4 O2 F2 AlH3 SiH4 S2 -2 -19 8 2 2 1 2 2 2 629.7842 -76.34 -60.98 -51.20
38 38 H2 BH3 CH4 N2 F2 AlH3 SiH4 P2 S2 -2 -12 2 2 2 1 2 4 1 1 98.1943 -21.18 -12.03 0.01
39 39 H2 LiH BH3 CH4 F2 NaH Cl2 -2 -5 2 2 4 2 2 1 436.4044 -18.93 -5.41 -2.17
40 40 H2 BH3 CH4 N2 AlH3 SiH4 -2 -26 6 6 1 2 4 -362.9806 -30.48 -19.67 -7.92
41 41 H2 BH3 CH4 F2 NaH AlH3 S2 -2 -16 4 6 1 2 2 2 160.2909 -27.93 -9.53 0.21
42 42 H2 BH3 CH4 N2 O2 F2 AlH3 P2 -2 -11 4 2 1 2 2 4 1 754.6458 -54.32 -43.52 -34.91
43 43 H2 BH3 N2 O2 F2 AlH3 SiH4 -2 -7 2 3 1 1 2 4 421.9683 -46.21 -33.69 -21.16
MD -45.00 -30.00 -21.18
MAD 45.00 30.96 23.62
RMSD 48.71 35.03 28.68