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MB16-43 results

Density functional: PW1PW

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)
1 01 H2 BH3 N2 O2 F2 NaH AlH3 Cl2 -2 -4 4 2 2 1 2 2 1 869.5971 -8.76 4.21
2 02 H2 LiH BH3 O2 F2 MgH2 SiH4 S2 -2 -6 2 4 1 1 2 2 2 737.7865 -21.52 -4.98
3 03 H2 LiH CH4 O2 F2 NaH MgH2 AlH3 S2 -2 -13 2 6 1 1 2 2 2 1 518.6576 -47.03 -32.32
4 04 H2 BH3 CH4 O2 F2 AlH3 SiH4 -2 -17 6 2 1 1 2 4 356.8481 -21.71 -16.47
5 05 H2 BH3 N2 SiH4 P2 Cl2 -2 -4 4 2 2 4 1 147.6828 39.63 57.10
6 06 H2 BH3 CH4 N2 O2 MgH2 AlH3 -2 -10 6 2 1 1 2 2 368.4941 -7.29 2.82
7 07 H2 BH3 CH4 N2 O2 F2 MgH2 S2 Cl2 -2 -7 2 4 1 1 2 2 1 1 557.9836 -13.37 -1.93
8 08 H2 BeH2 BH3 CH4 O2 F2 AlH3 -2 -17 2 6 4 2 2 2 681.9598 -34.33 -20.94
9 09 H2 LiH BH3 CH4 F2 SiH4 Cl2 -2 -6 2 4 2 1 2 1 381.4301 -2.32 6.01
10 10 H2 BH3 CH4 N2 F2 MgH2 SiH4 Cl2 -2 -14 2 6 1 1 2 2 1 46.3073 -12.51 2.47
11 11 H2 BH3 CH4 N2 O2 F2 MgH2 AlH3 -2 -12 4 4 1 1 1 2 2 294.4058 -32.17 -20.99
12 12 H2 BH3 CH4 N2 O2 F2 AlH3 P2 Cl2 -2 -11 4 2 2 1 1 4 1 1 453.0647 -8.73 2.89
13 13 H2 CH4 N2 O2 MgH2 S2 -2 -5 4 4 2 2 2 19.8751 12.32 23.92
14 14 H2 LiH BH3 O2 AlH3 SiH4 Cl2 -2 -9 2 4 1 4 2 1 384.8895 -8.01 3.06
15 15 H2 BH3 CH4 NaH AlH3 SiH4 S2 Cl2 -2 -15 4 2 2 2 4 1 1 216.0961 -28.38 -16.59
16 16 H2 LiH BH3 O2 MgH2 AlH3 SiH4 -2 -19 2 6 1 4 2 4 326.7567 -21.07 -7.80
17 17 H2 BH3 CH4 O2 F2 MgH2 SiH4 -2 -9 4 2 1 3 2 2 653.5931 -19.55 -8.12
18 18 H2 BH3 N2 O2 F2 AlH3 Cl2 -2 -4 6 1 1 1 2 1 580.8610 11.81 21.90
19 19 H2 LiH BH3 O2 F2 AlH3 P2 S2 -2 -7 2 4 1 1 4 2 1 664.5600 -1.41 15.84
20 20 H2 BH3 CH4 N2 F2 P2 -2 -11 6 4 2 2 1 242.8055 16.30 25.25
21 21 H2 BH3 O2 NaH MgH2 AlH3 Cl2 -2 -7 2 2 2 4 4 1 806.2253 -35.10 -18.19
22 22 H2 BH3 O2 F2 MgH2 P2 -2 -3 6 2 1 2 1 706.2037 -9.39 0.20
23 23 H2 BH3 CH4 F2 MgH2 SiH4 Cl2 -2 -20 8 2 1 2 4 1 215.3928 -11.36 2.59
24 24 H2 BH3 O2 F2 AlH3 SiH4 S2 -2 -8 2 1 4 2 4 1 1070.6395 -43.13 -30.47
25 25 H2 BH3 O2 F2 AlH3 SiH4 -1 -5 2 1 1 1 2 322.4904 -10.88 -5.96
26 26 H2 BH3 CH4 O2 MgH2 AlH3 SiH4 P2 -2 -8 2 2 2 2 2 2 1 373.6680 -19.14 -8.34
27 27 H2 BH3 CH4 N2 O2 AlH3 S2 Cl2 -2 -12 2 6 2 1 2 1 1 114.9666 -5.00 6.61
28 28 BH3 N2 O2 F2 AlH3 -2 4 2 1 1 2 325.1213 26.97 37.66
29 29 H2 LiH BH3 CH4 N2 F2 SiH4 S2 -2 -9 2 4 2 1 3 2 1 695.1032 -4.93 7.64
30 30 H2 LiH BH3 CH4 F2 AlH3 SiH4 S2 -2 -12 4 2 2 5 2 2 1 1290.7358 -36.28 -23.13
31 31 H2 BH3 CH4 O2 F2 AlH3 P2 Cl2 -2 -8 4 2 1 1 2 4 1 534.9003 2.50 19.92
32 32 H2 LiH BH3 N2 F2 AlH3 SiH4 S2 -2 -11 2 6 1 2 2 2 1 685.5818 -2.11 11.05
33 33 H2 BH3 CH4 N2 F2 AlH3 S2 -2 -6 4 2 2 1 2 2 312.6925 5.83 17.56
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 -20.78 -5.93
35 35 H2 LiH BH3 CH4 O2 AlH3 SiH4 P2 Cl2 -2 -20 2 4 4 1 4 2 1 1 228.1748 -30.86 -15.95
36 36 H2 LiH CH4 N2 O2 F2 P2 Cl2 -2 3 2 2 1 2 1 1 1 552.8500 8.90 19.77
37 37 H2 BH3 CH4 O2 F2 AlH3 SiH4 S2 -2 -19 8 2 2 1 2 2 2 629.7842 -43.24 -30.81
38 38 H2 BH3 CH4 N2 F2 AlH3 SiH4 P2 S2 -2 -12 2 2 2 1 2 4 1 1 98.1943 10.94 18.27
39 39 H2 LiH BH3 CH4 F2 NaH Cl2 -2 -5 2 2 4 2 2 1 436.4044 -0.49 10.21
40 40 H2 BH3 CH4 N2 AlH3 SiH4 -2 -26 6 6 1 2 4 -362.9806 -17.72 -9.35
41 41 H2 BH3 CH4 F2 NaH AlH3 S2 -2 -16 4 6 1 2 2 2 160.2909 -15.10 0.11
42 42 H2 BH3 CH4 N2 O2 F2 AlH3 P2 -2 -11 4 2 1 2 2 4 1 754.6458 -9.85 -1.24
43 43 H2 BH3 N2 O2 F2 AlH3 SiH4 -2 -7 2 3 1 1 2 4 421.9683 6.59 16.22
MD -10.74 1.25
MAD 17.33 14.25
RMSD 21.46 18.42