Density functional: BMK
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 | 11.21 | 33.22 | 42.06 | ||||
2 | 02 | H2 | LiH | BH3 | O2 | F2 | MgH2 | SiH4 | S2 | -2 | -6 | 2 | 4 | 1 | 1 | 2 | 2 | 2 | 737.7865 | -10.30 | 18.45 | 36.70 | ||||
3 | 03 | H2 | LiH | CH4 | O2 | F2 | NaH | MgH2 | AlH3 | S2 | -2 | -13 | 2 | 6 | 1 | 1 | 2 | 2 | 2 | 1 | 518.6576 | -19.33 | 5.88 | 25.16 | ||
4 | 04 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | SiH4 | -2 | -17 | 6 | 2 | 1 | 1 | 2 | 4 | 356.8481 | -15.11 | -6.80 | 15.49 | ||||||
5 | 05 | H2 | BH3 | N2 | SiH4 | P2 | Cl2 | -2 | -4 | 4 | 2 | 2 | 4 | 1 | 147.6828 | 22.99 | 53.45 | 80.39 | ||||||||
6 | 06 | H2 | BH3 | CH4 | N2 | O2 | MgH2 | AlH3 | -2 | -10 | 6 | 2 | 1 | 1 | 2 | 2 | 368.4941 | -1.12 | 15.90 | 25.44 | ||||||
7 | 07 | H2 | BH3 | CH4 | N2 | O2 | F2 | MgH2 | S2 | Cl2 | -2 | -7 | 2 | 4 | 1 | 1 | 2 | 2 | 1 | 1 | 557.9836 | 1.43 | 20.64 | 23.75 | ||
8 | 08 | H2 | BeH2 | BH3 | CH4 | O2 | F2 | AlH3 | -2 | -17 | 2 | 6 | 4 | 2 | 2 | 2 | 681.9598 | -13.06 | 10.10 | 15.09 | ||||||
9 | 09 | H2 | LiH | BH3 | CH4 | F2 | SiH4 | Cl2 | -2 | -6 | 2 | 4 | 2 | 1 | 2 | 1 | 381.4301 | -5.65 | 8.33 | 15.27 | ||||||
10 | 10 | H2 | BH3 | CH4 | N2 | F2 | MgH2 | SiH4 | Cl2 | -2 | -14 | 2 | 6 | 1 | 1 | 2 | 2 | 1 | 46.3073 | -10.74 | 15.22 | 21.49 | ||||
11 | 11 | H2 | BH3 | CH4 | N2 | O2 | F2 | MgH2 | AlH3 | -2 | -12 | 4 | 4 | 1 | 1 | 1 | 2 | 2 | 294.4058 | -5.88 | 12.80 | 18.97 | ||||
12 | 12 | H2 | BH3 | CH4 | N2 | O2 | F2 | AlH3 | P2 | Cl2 | -2 | -11 | 4 | 2 | 2 | 1 | 1 | 4 | 1 | 1 | 453.0647 | 11.03 | 30.37 | 44.39 | ||
13 | 13 | H2 | CH4 | N2 | O2 | MgH2 | S2 | -2 | -5 | 4 | 4 | 2 | 2 | 2 | 19.8751 | 7.73 | 26.95 | 37.03 | ||||||||
14 | 14 | H2 | LiH | BH3 | O2 | AlH3 | SiH4 | Cl2 | -2 | -9 | 2 | 4 | 1 | 4 | 2 | 1 | 384.8895 | -16.07 | 2.84 | 25.31 | ||||||
15 | 15 | H2 | BH3 | CH4 | NaH | AlH3 | SiH4 | S2 | Cl2 | -2 | -15 | 4 | 2 | 2 | 2 | 4 | 1 | 1 | 216.0961 | -15.40 | 4.77 | 31.66 | ||||
16 | 16 | H2 | LiH | BH3 | O2 | MgH2 | AlH3 | SiH4 | -2 | -19 | 2 | 6 | 1 | 4 | 2 | 4 | 326.7567 | -11.71 | 11.12 | 54.93 | ||||||
17 | 17 | H2 | BH3 | CH4 | O2 | F2 | MgH2 | SiH4 | -2 | -9 | 4 | 2 | 1 | 3 | 2 | 2 | 653.5931 | -5.04 | 14.16 | 17.79 | ||||||
18 | 18 | H2 | BH3 | N2 | O2 | F2 | AlH3 | Cl2 | -2 | -4 | 6 | 1 | 1 | 1 | 2 | 1 | 580.8610 | -3.15 | 13.74 | 20.19 | ||||||
19 | 19 | H2 | LiH | BH3 | O2 | F2 | AlH3 | P2 | S2 | -2 | -7 | 2 | 4 | 1 | 1 | 4 | 2 | 1 | 664.5600 | 10.02 | 40.18 | 64.88 | ||||
20 | 20 | H2 | BH3 | CH4 | N2 | F2 | P2 | -2 | -11 | 6 | 4 | 2 | 2 | 1 | 242.8055 | 19.92 | 34.78 | 38.36 | ||||||||
21 | 21 | H2 | BH3 | O2 | NaH | MgH2 | AlH3 | Cl2 | -2 | -7 | 2 | 2 | 2 | 4 | 4 | 1 | 806.2253 | -17.66 | 11.28 | 37.05 | ||||||
22 | 22 | H2 | BH3 | O2 | F2 | MgH2 | P2 | -2 | -3 | 6 | 2 | 1 | 2 | 1 | 706.2037 | -4.63 | 11.26 | 17.72 | ||||||||
23 | 23 | H2 | BH3 | CH4 | F2 | MgH2 | SiH4 | Cl2 | -2 | -20 | 8 | 2 | 1 | 2 | 4 | 1 | 215.3928 | -31.85 | -7.75 | 10.10 | ||||||
24 | 24 | H2 | BH3 | O2 | F2 | AlH3 | SiH4 | S2 | -2 | -8 | 2 | 1 | 4 | 2 | 4 | 1 | 1070.6395 | -5.22 | 16.34 | 24.79 | ||||||
25 | 25 | H2 | BH3 | O2 | F2 | AlH3 | SiH4 | -1 | -5 | 2 | 1 | 1 | 1 | 2 | 322.4904 | -7.25 | 1.03 | 7.43 | ||||||||
26 | 26 | H2 | BH3 | CH4 | O2 | MgH2 | AlH3 | SiH4 | P2 | -2 | -8 | 2 | 2 | 2 | 2 | 2 | 2 | 1 | 373.6680 | -8.48 | 9.81 | 27.22 | ||||
27 | 27 | H2 | BH3 | CH4 | N2 | O2 | AlH3 | S2 | Cl2 | -2 | -12 | 2 | 6 | 2 | 1 | 2 | 1 | 1 | 114.9666 | 2.07 | 21.49 | 29.07 | ||||
28 | 28 | BH3 | N2 | O2 | F2 | AlH3 | -2 | 4 | 2 | 1 | 1 | 2 | 325.1213 | 13.81 | 32.22 | 32.41 | ||||||||||
29 | 29 | H2 | LiH | BH3 | CH4 | N2 | F2 | SiH4 | S2 | -2 | -9 | 2 | 4 | 2 | 1 | 3 | 2 | 1 | 695.1032 | 6.92 | 28.43 | 36.58 | ||||
30 | 30 | H2 | LiH | BH3 | CH4 | F2 | AlH3 | SiH4 | S2 | -2 | -12 | 4 | 2 | 2 | 5 | 2 | 2 | 1 | 1290.7358 | -4.58 | 17.61 | 33.57 | ||||
31 | 31 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | P2 | Cl2 | -2 | -8 | 4 | 2 | 1 | 1 | 2 | 4 | 1 | 534.9003 | -3.57 | 26.58 | 52.17 | ||||
32 | 32 | H2 | LiH | BH3 | N2 | F2 | AlH3 | SiH4 | S2 | -2 | -11 | 2 | 6 | 1 | 2 | 2 | 2 | 1 | 685.5818 | 16.11 | 38.98 | 58.85 | ||||
33 | 33 | H2 | BH3 | CH4 | N2 | F2 | AlH3 | S2 | -2 | -6 | 4 | 2 | 2 | 1 | 2 | 2 | 312.6925 | -3.13 | 16.54 | 28.51 | ||||||
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 | 1.31 | 27.04 | 41.69 |
35 | 35 | H2 | LiH | BH3 | CH4 | O2 | AlH3 | SiH4 | P2 | Cl2 | -2 | -20 | 2 | 4 | 4 | 1 | 4 | 2 | 1 | 1 | 228.1748 | -13.21 | 12.20 | 38.63 | ||
36 | 36 | H2 | LiH | CH4 | N2 | O2 | F2 | P2 | Cl2 | -2 | 3 | 2 | 2 | 1 | 2 | 1 | 1 | 1 | 552.8500 | 4.52 | 22.96 | 23.28 | ||||
37 | 37 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | SiH4 | S2 | -2 | -19 | 8 | 2 | 2 | 1 | 2 | 2 | 2 | 629.7842 | -23.89 | -2.96 | 13.35 | ||||
38 | 38 | H2 | BH3 | CH4 | N2 | F2 | AlH3 | SiH4 | P2 | S2 | -2 | -12 | 2 | 2 | 2 | 1 | 2 | 4 | 1 | 1 | 98.1943 | 15.18 | 27.13 | 47.06 | ||
39 | 39 | H2 | LiH | BH3 | CH4 | F2 | NaH | Cl2 | -2 | -5 | 2 | 2 | 4 | 2 | 2 | 1 | 436.4044 | -1.58 | 16.49 | 20.87 | ||||||
40 | 40 | H2 | BH3 | CH4 | N2 | AlH3 | SiH4 | -2 | -26 | 6 | 6 | 1 | 2 | 4 | -362.9806 | -51.08 | -37.06 | -16.08 | ||||||||
41 | 41 | H2 | BH3 | CH4 | F2 | NaH | AlH3 | S2 | -2 | -16 | 4 | 6 | 1 | 2 | 2 | 2 | 160.2909 | -5.27 | 21.22 | 36.68 | ||||||
42 | 42 | H2 | BH3 | CH4 | N2 | O2 | F2 | AlH3 | P2 | -2 | -11 | 4 | 2 | 1 | 2 | 2 | 4 | 1 | 754.6458 | 19.99 | 34.64 | 49.73 | ||||
43 | 43 | H2 | BH3 | N2 | O2 | F2 | AlH3 | SiH4 | -2 | -7 | 2 | 3 | 1 | 1 | 2 | 4 | 421.9683 | 12.03 | 28.23 | 47.92 | ||||||
MD | -3.20 | 17.20 | 31.46 | |||||||||||||||||||||||
MAD | 11.40 | 19.74 | 32.21 | |||||||||||||||||||||||
RMSD | 14.70 | 22.97 | 35.73 |