Density functional: N12
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 | -4.33 | 21.88 | ||||
2 | 02 | H2 | LiH | BH3 | O2 | F2 | MgH2 | SiH4 | S2 | -2 | -6 | 2 | 4 | 1 | 1 | 2 | 2 | 2 | 737.7865 | -13.95 | 19.79 | ||||
3 | 03 | H2 | LiH | CH4 | O2 | F2 | NaH | MgH2 | AlH3 | S2 | -2 | -13 | 2 | 6 | 1 | 1 | 2 | 2 | 2 | 1 | 518.6576 | -32.81 | -2.90 | ||
4 | 04 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | SiH4 | -2 | -17 | 6 | 2 | 1 | 1 | 2 | 4 | 356.8481 | 23.06 | 33.55 | ||||||
5 | 05 | H2 | BH3 | N2 | SiH4 | P2 | Cl2 | -2 | -4 | 4 | 2 | 2 | 4 | 1 | 147.6828 | 41.43 | 77.01 | ||||||||
6 | 06 | H2 | BH3 | CH4 | N2 | O2 | MgH2 | AlH3 | -2 | -10 | 6 | 2 | 1 | 1 | 2 | 2 | 368.4941 | 6.76 | 27.23 | ||||||
7 | 07 | H2 | BH3 | CH4 | N2 | O2 | F2 | MgH2 | S2 | Cl2 | -2 | -7 | 2 | 4 | 1 | 1 | 2 | 2 | 1 | 1 | 557.9836 | -7.84 | 15.11 | ||
8 | 08 | H2 | BeH2 | BH3 | CH4 | O2 | F2 | AlH3 | -2 | -17 | 2 | 6 | 4 | 2 | 2 | 2 | 681.9598 | -23.45 | 3.79 | ||||||
9 | 09 | H2 | LiH | BH3 | CH4 | F2 | SiH4 | Cl2 | -2 | -6 | 2 | 4 | 2 | 1 | 2 | 1 | 381.4301 | -2.80 | 13.96 | ||||||
10 | 10 | H2 | BH3 | CH4 | N2 | F2 | MgH2 | SiH4 | Cl2 | -2 | -14 | 2 | 6 | 1 | 1 | 2 | 2 | 1 | 46.3073 | -5.57 | 24.95 | ||||
11 | 11 | H2 | BH3 | CH4 | N2 | O2 | F2 | MgH2 | AlH3 | -2 | -12 | 4 | 4 | 1 | 1 | 1 | 2 | 2 | 294.4058 | -16.50 | 6.26 | ||||
12 | 12 | H2 | BH3 | CH4 | N2 | O2 | F2 | AlH3 | P2 | Cl2 | -2 | -11 | 4 | 2 | 2 | 1 | 1 | 4 | 1 | 1 | 453.0647 | 17.53 | 40.90 | ||
13 | 13 | H2 | CH4 | N2 | O2 | MgH2 | S2 | -2 | -5 | 4 | 4 | 2 | 2 | 2 | 19.8751 | 30.62 | 54.07 | ||||||||
14 | 14 | H2 | LiH | BH3 | O2 | AlH3 | SiH4 | Cl2 | -2 | -9 | 2 | 4 | 1 | 4 | 2 | 1 | 384.8895 | 18.09 | 40.45 | ||||||
15 | 15 | H2 | BH3 | CH4 | NaH | AlH3 | SiH4 | S2 | Cl2 | -2 | -15 | 4 | 2 | 2 | 2 | 4 | 1 | 1 | 216.0961 | -14.22 | 9.67 | ||||
16 | 16 | H2 | LiH | BH3 | O2 | MgH2 | AlH3 | SiH4 | -2 | -19 | 2 | 6 | 1 | 4 | 2 | 4 | 326.7567 | 44.01 | 71.06 | ||||||
17 | 17 | H2 | BH3 | CH4 | O2 | F2 | MgH2 | SiH4 | -2 | -9 | 4 | 2 | 1 | 3 | 2 | 2 | 653.5931 | 1.48 | 24.79 | ||||||
18 | 18 | H2 | BH3 | N2 | O2 | F2 | AlH3 | Cl2 | -2 | -4 | 6 | 1 | 1 | 1 | 2 | 1 | 580.8610 | 14.11 | 34.63 | ||||||
19 | 19 | H2 | LiH | BH3 | O2 | F2 | AlH3 | P2 | S2 | -2 | -7 | 2 | 4 | 1 | 1 | 4 | 2 | 1 | 664.5600 | 7.47 | 42.57 | ||||
20 | 20 | H2 | BH3 | CH4 | N2 | F2 | P2 | -2 | -11 | 6 | 4 | 2 | 2 | 1 | 242.8055 | 34.93 | 52.95 | ||||||||
21 | 21 | H2 | BH3 | O2 | NaH | MgH2 | AlH3 | Cl2 | -2 | -7 | 2 | 2 | 2 | 4 | 4 | 1 | 806.2253 | -22.18 | 12.15 | ||||||
22 | 22 | H2 | BH3 | O2 | F2 | MgH2 | P2 | -2 | -3 | 6 | 2 | 1 | 2 | 1 | 706.2037 | -16.70 | 2.72 | ||||||||
23 | 23 | H2 | BH3 | CH4 | F2 | MgH2 | SiH4 | Cl2 | -2 | -20 | 8 | 2 | 1 | 2 | 4 | 1 | 215.3928 | 34.52 | 63.02 | ||||||
24 | 24 | H2 | BH3 | O2 | F2 | AlH3 | SiH4 | S2 | -2 | -8 | 2 | 1 | 4 | 2 | 4 | 1 | 1070.6395 | -37.78 | -12.14 | ||||||
25 | 25 | H2 | BH3 | O2 | F2 | AlH3 | SiH4 | -1 | -5 | 2 | 1 | 1 | 1 | 2 | 322.4904 | 2.17 | 12.17 | ||||||||
26 | 26 | H2 | BH3 | CH4 | O2 | MgH2 | AlH3 | SiH4 | P2 | -2 | -8 | 2 | 2 | 2 | 2 | 2 | 2 | 1 | 373.6680 | -10.98 | 10.96 | ||||
27 | 27 | H2 | BH3 | CH4 | N2 | O2 | AlH3 | S2 | Cl2 | -2 | -12 | 2 | 6 | 2 | 1 | 2 | 1 | 1 | 114.9666 | 15.99 | 39.44 | ||||
28 | 28 | BH3 | N2 | O2 | F2 | AlH3 | -2 | 4 | 2 | 1 | 1 | 2 | 325.1213 | 31.89 | 53.61 | ||||||||||
29 | 29 | H2 | LiH | BH3 | CH4 | N2 | F2 | SiH4 | S2 | -2 | -9 | 2 | 4 | 2 | 1 | 3 | 2 | 1 | 695.1032 | 1.55 | 27.01 | ||||
30 | 30 | H2 | LiH | BH3 | CH4 | F2 | AlH3 | SiH4 | S2 | -2 | -12 | 4 | 2 | 2 | 5 | 2 | 2 | 1 | 1290.7358 | -28.73 | -1.97 | ||||
31 | 31 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | P2 | Cl2 | -2 | -8 | 4 | 2 | 1 | 1 | 2 | 4 | 1 | 534.9003 | 11.62 | 47.10 | ||||
32 | 32 | H2 | LiH | BH3 | N2 | F2 | AlH3 | SiH4 | S2 | -2 | -11 | 2 | 6 | 1 | 2 | 2 | 2 | 1 | 685.5818 | 35.87 | 62.80 | ||||
33 | 33 | H2 | BH3 | CH4 | N2 | F2 | AlH3 | S2 | -2 | -6 | 4 | 2 | 2 | 1 | 2 | 2 | 312.6925 | 10.79 | 34.64 | ||||||
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 | -14.14 | 16.14 |
35 | 35 | H2 | LiH | BH3 | CH4 | O2 | AlH3 | SiH4 | P2 | Cl2 | -2 | -20 | 2 | 4 | 4 | 1 | 4 | 2 | 1 | 1 | 228.1748 | -5.95 | 24.44 | ||
36 | 36 | H2 | LiH | CH4 | N2 | O2 | F2 | P2 | Cl2 | -2 | 3 | 2 | 2 | 1 | 2 | 1 | 1 | 1 | 552.8500 | -2.46 | 19.47 | ||||
37 | 37 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | SiH4 | S2 | -2 | -19 | 8 | 2 | 2 | 1 | 2 | 2 | 2 | 629.7842 | -0.03 | 25.06 | ||||
38 | 38 | H2 | BH3 | CH4 | N2 | F2 | AlH3 | SiH4 | P2 | S2 | -2 | -12 | 2 | 2 | 2 | 1 | 2 | 4 | 1 | 1 | 98.1943 | 56.05 | 70.61 | ||
39 | 39 | H2 | LiH | BH3 | CH4 | F2 | NaH | Cl2 | -2 | -5 | 2 | 2 | 4 | 2 | 2 | 1 | 436.4044 | -1.58 | 20.09 | ||||||
40 | 40 | H2 | BH3 | CH4 | N2 | AlH3 | SiH4 | -2 | -26 | 6 | 6 | 1 | 2 | 4 | -362.9806 | 28.44 | 45.44 | ||||||||
41 | 41 | H2 | BH3 | CH4 | F2 | NaH | AlH3 | S2 | -2 | -16 | 4 | 6 | 1 | 2 | 2 | 2 | 160.2909 | -4.61 | 26.32 | ||||||
42 | 42 | H2 | BH3 | CH4 | N2 | O2 | F2 | AlH3 | P2 | -2 | -11 | 4 | 2 | 1 | 2 | 2 | 4 | 1 | 754.6458 | 11.56 | 29.00 | ||||
43 | 43 | H2 | BH3 | N2 | O2 | F2 | AlH3 | SiH4 | -2 | -7 | 2 | 3 | 1 | 1 | 2 | 4 | 421.9683 | 16.23 | 35.87 | ||||||
MD | 5.34 | 29.67 | |||||||||||||||||||||||
MAD | 17.74 | 30.46 | |||||||||||||||||||||||
RMSD | 22.34 | 36.34 |