Density functional: B97-2
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 | -51.94 | -26.64 | 34.91 | ||||
2 | 02 | H2 | LiH | BH3 | O2 | F2 | MgH2 | SiH4 | S2 | -2 | -6 | 2 | 4 | 1 | 1 | 2 | 2 | 2 | 737.7865 | -61.53 | -28.63 | 77.84 | ||||
3 | 03 | H2 | LiH | CH4 | O2 | F2 | NaH | MgH2 | AlH3 | S2 | -2 | -13 | 2 | 6 | 1 | 1 | 2 | 2 | 2 | 1 | 518.6576 | -66.01 | -37.09 | 76.81 | ||
4 | 04 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | SiH4 | -2 | -17 | 6 | 2 | 1 | 1 | 2 | 4 | 356.8481 | -36.81 | -27.19 | 75.78 | ||||||
5 | 05 | H2 | BH3 | N2 | SiH4 | P2 | Cl2 | -2 | -4 | 4 | 2 | 2 | 4 | 1 | 147.6828 | -12.08 | 22.78 | 114.47 | ||||||||
6 | 06 | H2 | BH3 | CH4 | N2 | O2 | MgH2 | AlH3 | -2 | -10 | 6 | 2 | 1 | 1 | 2 | 2 | 368.4941 | -46.45 | -26.88 | 36.71 | ||||||
7 | 07 | H2 | BH3 | CH4 | N2 | O2 | F2 | MgH2 | S2 | Cl2 | -2 | -7 | 2 | 4 | 1 | 1 | 2 | 2 | 1 | 1 | 557.9836 | -42.73 | -20.63 | 15.61 | ||
8 | 08 | H2 | BeH2 | BH3 | CH4 | O2 | F2 | AlH3 | -2 | -17 | 2 | 6 | 4 | 2 | 2 | 2 | 681.9598 | -71.24 | -44.71 | 2.89 | ||||||
9 | 09 | H2 | LiH | BH3 | CH4 | F2 | SiH4 | Cl2 | -2 | -6 | 2 | 4 | 2 | 1 | 2 | 1 | 381.4301 | -24.54 | -8.45 | 34.93 | ||||||
10 | 10 | H2 | BH3 | CH4 | N2 | F2 | MgH2 | SiH4 | Cl2 | -2 | -14 | 2 | 6 | 1 | 1 | 2 | 2 | 1 | 46.3073 | -38.11 | -8.37 | 42.23 | ||||
11 | 11 | H2 | BH3 | CH4 | N2 | O2 | F2 | MgH2 | AlH3 | -2 | -12 | 4 | 4 | 1 | 1 | 1 | 2 | 2 | 294.4058 | -47.54 | -26.06 | 18.18 | ||||
12 | 12 | H2 | BH3 | CH4 | N2 | O2 | F2 | AlH3 | P2 | Cl2 | -2 | -11 | 4 | 2 | 2 | 1 | 1 | 4 | 1 | 1 | 453.0647 | -39.11 | -16.84 | 60.15 | ||
13 | 13 | H2 | CH4 | N2 | O2 | MgH2 | S2 | -2 | -5 | 4 | 4 | 2 | 2 | 2 | 19.8751 | -25.54 | -3.39 | 46.67 | ||||||||
14 | 14 | H2 | LiH | BH3 | O2 | AlH3 | SiH4 | Cl2 | -2 | -9 | 2 | 4 | 1 | 4 | 2 | 1 | 384.8895 | -38.62 | -16.92 | 94.35 | ||||||
15 | 15 | H2 | BH3 | CH4 | NaH | AlH3 | SiH4 | S2 | Cl2 | -2 | -15 | 4 | 2 | 2 | 2 | 4 | 1 | 1 | 216.0961 | -42.09 | -18.96 | 87.34 | ||||
16 | 16 | H2 | LiH | BH3 | O2 | MgH2 | AlH3 | SiH4 | -2 | -19 | 2 | 6 | 1 | 4 | 2 | 4 | 326.7567 | -61.66 | -35.50 | 173.84 | ||||||
17 | 17 | H2 | BH3 | CH4 | O2 | F2 | MgH2 | SiH4 | -2 | -9 | 4 | 2 | 1 | 3 | 2 | 2 | 653.5931 | -43.58 | -21.52 | 14.05 | ||||||
18 | 18 | H2 | BH3 | N2 | O2 | F2 | AlH3 | Cl2 | -2 | -4 | 6 | 1 | 1 | 1 | 2 | 1 | 580.8610 | -31.10 | -11.69 | 31.02 | ||||||
19 | 19 | H2 | LiH | BH3 | O2 | F2 | AlH3 | P2 | S2 | -2 | -7 | 2 | 4 | 1 | 1 | 4 | 2 | 1 | 664.5600 | -47.92 | -13.41 | 107.01 | ||||
20 | 20 | H2 | BH3 | CH4 | N2 | F2 | P2 | -2 | -11 | 6 | 4 | 2 | 2 | 1 | 242.8055 | -7.73 | 9.38 | 32.84 | ||||||||
21 | 21 | H2 | BH3 | O2 | NaH | MgH2 | AlH3 | Cl2 | -2 | -7 | 2 | 2 | 2 | 4 | 4 | 1 | 806.2253 | -73.82 | -40.64 | 121.32 | ||||||
22 | 22 | H2 | BH3 | O2 | F2 | MgH2 | P2 | -2 | -3 | 6 | 2 | 1 | 2 | 1 | 706.2037 | -48.91 | -30.60 | 16.38 | ||||||||
23 | 23 | H2 | BH3 | CH4 | F2 | MgH2 | SiH4 | Cl2 | -2 | -20 | 8 | 2 | 1 | 2 | 4 | 1 | 215.3928 | -29.54 | -1.94 | 84.03 | ||||||
24 | 24 | H2 | BH3 | O2 | F2 | AlH3 | SiH4 | S2 | -2 | -8 | 2 | 1 | 4 | 2 | 4 | 1 | 1070.6395 | -71.19 | -46.43 | 0.84 | ||||||
25 | 25 | H2 | BH3 | O2 | F2 | AlH3 | SiH4 | -1 | -5 | 2 | 1 | 1 | 1 | 2 | 322.4904 | -24.22 | -14.70 | 18.59 | ||||||||
26 | 26 | H2 | BH3 | CH4 | O2 | MgH2 | AlH3 | SiH4 | P2 | -2 | -8 | 2 | 2 | 2 | 2 | 2 | 2 | 1 | 373.6680 | -50.73 | -29.74 | 56.86 | ||||
27 | 27 | H2 | BH3 | CH4 | N2 | O2 | AlH3 | S2 | Cl2 | -2 | -12 | 2 | 6 | 2 | 1 | 2 | 1 | 1 | 114.9666 | -28.27 | -5.91 | 43.31 | ||||
28 | 28 | BH3 | N2 | O2 | F2 | AlH3 | -2 | 4 | 2 | 1 | 1 | 2 | 325.1213 | -18.23 | 2.89 | 33.07 | ||||||||||
29 | 29 | H2 | LiH | BH3 | CH4 | N2 | F2 | SiH4 | S2 | -2 | -9 | 2 | 4 | 2 | 1 | 3 | 2 | 1 | 695.1032 | -35.18 | -10.50 | 33.82 | ||||
30 | 30 | H2 | LiH | BH3 | CH4 | F2 | AlH3 | SiH4 | S2 | -2 | -12 | 4 | 2 | 2 | 5 | 2 | 2 | 1 | 1290.7358 | -66.39 | -40.91 | 42.73 | ||||
31 | 31 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | P2 | Cl2 | -2 | -8 | 4 | 2 | 1 | 1 | 2 | 4 | 1 | 534.9003 | -35.06 | -0.55 | 99.37 | ||||
32 | 32 | H2 | LiH | BH3 | N2 | F2 | AlH3 | SiH4 | S2 | -2 | -11 | 2 | 6 | 1 | 2 | 2 | 2 | 1 | 685.5818 | -41.48 | -15.32 | 81.97 | ||||
33 | 33 | H2 | BH3 | CH4 | N2 | F2 | AlH3 | S2 | -2 | -6 | 4 | 2 | 2 | 1 | 2 | 2 | 312.6925 | -35.34 | -12.72 | 42.99 | ||||||
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 | -66.21 | -36.74 | 43.17 |
35 | 35 | H2 | LiH | BH3 | CH4 | O2 | AlH3 | SiH4 | P2 | Cl2 | -2 | -20 | 2 | 4 | 4 | 1 | 4 | 2 | 1 | 1 | 228.1748 | -51.28 | -22.13 | 91.64 | ||
36 | 36 | H2 | LiH | CH4 | N2 | O2 | F2 | P2 | Cl2 | -2 | 3 | 2 | 2 | 1 | 2 | 1 | 1 | 1 | 552.8500 | -26.58 | -5.39 | 13.32 | ||||
37 | 37 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | SiH4 | S2 | -2 | -19 | 8 | 2 | 2 | 1 | 2 | 2 | 2 | 629.7842 | -65.91 | -41.85 | 34.92 | ||||
38 | 38 | H2 | BH3 | CH4 | N2 | F2 | AlH3 | SiH4 | P2 | S2 | -2 | -12 | 2 | 2 | 2 | 1 | 2 | 4 | 1 | 1 | 98.1943 | -10.23 | 3.57 | 89.58 | ||
39 | 39 | H2 | LiH | BH3 | CH4 | F2 | NaH | Cl2 | -2 | -5 | 2 | 2 | 4 | 2 | 2 | 1 | 436.4044 | -21.22 | -0.45 | 33.73 | ||||||
40 | 40 | H2 | BH3 | CH4 | N2 | AlH3 | SiH4 | -2 | -26 | 6 | 6 | 1 | 2 | 4 | -362.9806 | -25.36 | -9.23 | 71.55 | ||||||||
41 | 41 | H2 | BH3 | CH4 | F2 | NaH | AlH3 | S2 | -2 | -16 | 4 | 6 | 1 | 2 | 2 | 2 | 160.2909 | -39.69 | -9.37 | 72.08 | ||||||
42 | 42 | H2 | BH3 | CH4 | N2 | O2 | F2 | AlH3 | P2 | -2 | -11 | 4 | 2 | 1 | 2 | 2 | 4 | 1 | 754.6458 | -50.21 | -33.40 | 49.26 | ||||
43 | 43 | H2 | BH3 | N2 | O2 | F2 | AlH3 | SiH4 | -2 | -7 | 2 | 3 | 1 | 1 | 2 | 4 | 421.9683 | -39.26 | -20.65 | 69.60 | ||||||
MD | -41.64 | -18.22 | 56.32 | |||||||||||||||||||||||
MAD | 41.64 | 20.02 | 56.32 | |||||||||||||||||||||||
RMSD | 44.98 | 23.93 | 66.75 |