Density functional: TPSS0
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 | -39.65 | -23.82 | -15.24 | ||||
2 | 02 | H2 | LiH | BH3 | O2 | F2 | MgH2 | SiH4 | S2 | -2 | -6 | 2 | 4 | 1 | 1 | 2 | 2 | 2 | 737.7865 | -54.35 | -34.24 | -19.18 | ||||
3 | 03 | H2 | LiH | CH4 | O2 | F2 | NaH | MgH2 | AlH3 | S2 | -2 | -13 | 2 | 6 | 1 | 1 | 2 | 2 | 2 | 1 | 518.6576 | -60.28 | -42.32 | -31.08 | ||
4 | 04 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | SiH4 | -2 | -17 | 6 | 2 | 1 | 1 | 2 | 4 | 356.8481 | -57.83 | -50.94 | -38.13 | ||||||
5 | 05 | H2 | BH3 | N2 | SiH4 | P2 | Cl2 | -2 | -4 | 4 | 2 | 2 | 4 | 1 | 147.6828 | 7.00 | 27.93 | 54.71 | ||||||||
6 | 06 | H2 | BH3 | CH4 | N2 | O2 | MgH2 | AlH3 | -2 | -10 | 6 | 2 | 1 | 1 | 2 | 2 | 368.4941 | -37.36 | -24.79 | -16.88 | ||||||
7 | 07 | H2 | BH3 | CH4 | N2 | O2 | F2 | MgH2 | S2 | Cl2 | -2 | -7 | 2 | 4 | 1 | 1 | 2 | 2 | 1 | 1 | 557.9836 | -34.00 | -20.14 | -14.86 | ||
8 | 08 | H2 | BeH2 | BH3 | CH4 | O2 | F2 | AlH3 | -2 | -17 | 2 | 6 | 4 | 2 | 2 | 2 | 681.9598 | -62.79 | -46.59 | -37.74 | ||||||
9 | 09 | H2 | LiH | BH3 | CH4 | F2 | SiH4 | Cl2 | -2 | -6 | 2 | 4 | 2 | 1 | 2 | 1 | 381.4301 | -18.99 | -8.70 | -1.63 | ||||||
10 | 10 | H2 | BH3 | CH4 | N2 | F2 | MgH2 | SiH4 | Cl2 | -2 | -14 | 2 | 6 | 1 | 1 | 2 | 2 | 1 | 46.3073 | -41.24 | -23.06 | -14.70 | ||||
11 | 11 | H2 | BH3 | CH4 | N2 | O2 | F2 | MgH2 | AlH3 | -2 | -12 | 4 | 4 | 1 | 1 | 1 | 2 | 2 | 294.4058 | -49.34 | -34.91 | -30.43 | ||||
12 | 12 | H2 | BH3 | CH4 | N2 | O2 | F2 | AlH3 | P2 | Cl2 | -2 | -11 | 4 | 2 | 2 | 1 | 1 | 4 | 1 | 1 | 453.0647 | -40.34 | -26.02 | -15.50 | ||
13 | 13 | H2 | CH4 | N2 | O2 | MgH2 | S2 | -2 | -5 | 4 | 4 | 2 | 2 | 2 | 19.8751 | -15.09 | -0.38 | 11.15 | ||||||||
14 | 14 | H2 | LiH | BH3 | O2 | AlH3 | SiH4 | Cl2 | -2 | -9 | 2 | 4 | 1 | 4 | 2 | 1 | 384.8895 | -52.11 | -38.77 | -23.99 | ||||||
15 | 15 | H2 | BH3 | CH4 | NaH | AlH3 | SiH4 | S2 | Cl2 | -2 | -15 | 4 | 2 | 2 | 2 | 4 | 1 | 1 | 216.0961 | -48.00 | -33.68 | -17.97 | ||||
16 | 16 | H2 | LiH | BH3 | O2 | MgH2 | AlH3 | SiH4 | -2 | -19 | 2 | 6 | 1 | 4 | 2 | 4 | 326.7567 | -70.39 | -54.17 | -29.71 | ||||||
17 | 17 | H2 | BH3 | CH4 | O2 | F2 | MgH2 | SiH4 | -2 | -9 | 4 | 2 | 1 | 3 | 2 | 2 | 653.5931 | -59.98 | -45.33 | -41.48 | ||||||
18 | 18 | H2 | BH3 | N2 | O2 | F2 | AlH3 | Cl2 | -2 | -4 | 6 | 1 | 1 | 1 | 2 | 1 | 580.8610 | -27.72 | -14.94 | -6.81 | ||||||
19 | 19 | H2 | LiH | BH3 | O2 | F2 | AlH3 | P2 | S2 | -2 | -7 | 2 | 4 | 1 | 1 | 4 | 2 | 1 | 664.5600 | -36.33 | -15.83 | 4.55 | ||||
20 | 20 | H2 | BH3 | CH4 | N2 | F2 | P2 | -2 | -11 | 6 | 4 | 2 | 2 | 1 | 242.8055 | -15.93 | -4.72 | 1.73 | ||||||||
21 | 21 | H2 | BH3 | O2 | NaH | MgH2 | AlH3 | Cl2 | -2 | -7 | 2 | 2 | 2 | 4 | 4 | 1 | 806.2253 | -62.29 | -41.87 | -28.61 | ||||||
22 | 22 | H2 | BH3 | O2 | F2 | MgH2 | P2 | -2 | -3 | 6 | 2 | 1 | 2 | 1 | 706.2037 | -36.76 | -24.52 | -17.30 | ||||||||
23 | 23 | H2 | BH3 | CH4 | F2 | MgH2 | SiH4 | Cl2 | -2 | -20 | 8 | 2 | 1 | 2 | 4 | 1 | 215.3928 | -58.05 | -41.03 | -27.02 | ||||||
24 | 24 | H2 | BH3 | O2 | F2 | AlH3 | SiH4 | S2 | -2 | -8 | 2 | 1 | 4 | 2 | 4 | 1 | 1070.6395 | -66.03 | -50.37 | -43.14 | ||||||
25 | 25 | H2 | BH3 | O2 | F2 | AlH3 | SiH4 | -1 | -5 | 2 | 1 | 1 | 1 | 2 | 322.4904 | -31.98 | -25.76 | -20.75 | ||||||||
26 | 26 | H2 | BH3 | CH4 | O2 | MgH2 | AlH3 | SiH4 | P2 | -2 | -8 | 2 | 2 | 2 | 2 | 2 | 2 | 1 | 373.6680 | -43.37 | -29.95 | -17.10 | ||||
27 | 27 | H2 | BH3 | CH4 | N2 | O2 | AlH3 | S2 | Cl2 | -2 | -12 | 2 | 6 | 2 | 1 | 2 | 1 | 1 | 114.9666 | -26.62 | -12.10 | -3.81 | ||||
28 | 28 | BH3 | N2 | O2 | F2 | AlH3 | -2 | 4 | 2 | 1 | 1 | 2 | 325.1213 | -7.71 | 5.43 | 11.28 | ||||||||||
29 | 29 | H2 | LiH | BH3 | CH4 | N2 | F2 | SiH4 | S2 | -2 | -9 | 2 | 4 | 2 | 1 | 3 | 2 | 1 | 695.1032 | -33.43 | -18.18 | -8.47 | ||||
30 | 30 | H2 | LiH | BH3 | CH4 | F2 | AlH3 | SiH4 | S2 | -2 | -12 | 4 | 2 | 2 | 5 | 2 | 2 | 1 | 1290.7358 | -58.11 | -41.58 | -30.86 | ||||
31 | 31 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | P2 | Cl2 | -2 | -8 | 4 | 2 | 1 | 1 | 2 | 4 | 1 | 534.9003 | -27.93 | -6.82 | 13.88 | ||||
32 | 32 | H2 | LiH | BH3 | N2 | F2 | AlH3 | SiH4 | S2 | -2 | -11 | 2 | 6 | 1 | 2 | 2 | 2 | 1 | 685.5818 | -42.72 | -26.67 | -10.57 | ||||
33 | 33 | H2 | BH3 | CH4 | N2 | F2 | AlH3 | S2 | -2 | -6 | 4 | 2 | 2 | 1 | 2 | 2 | 312.6925 | -34.55 | -19.78 | -7.88 | ||||||
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 | -45.97 | -28.01 | -15.11 |
35 | 35 | H2 | LiH | BH3 | CH4 | O2 | AlH3 | SiH4 | P2 | Cl2 | -2 | -20 | 2 | 4 | 4 | 1 | 4 | 2 | 1 | 1 | 228.1748 | -62.16 | -43.84 | -26.38 | ||
36 | 36 | H2 | LiH | CH4 | N2 | O2 | F2 | P2 | Cl2 | -2 | 3 | 2 | 2 | 1 | 2 | 1 | 1 | 1 | 552.8500 | -13.01 | 0.36 | 5.58 | ||||
37 | 37 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | SiH4 | S2 | -2 | -19 | 8 | 2 | 2 | 1 | 2 | 2 | 2 | 629.7842 | -81.17 | -66.02 | -53.86 | ||||
38 | 38 | H2 | BH3 | CH4 | N2 | F2 | AlH3 | SiH4 | P2 | S2 | -2 | -12 | 2 | 2 | 2 | 1 | 2 | 4 | 1 | 1 | 98.1943 | -28.88 | -19.87 | -5.56 | ||
39 | 39 | H2 | LiH | BH3 | CH4 | F2 | NaH | Cl2 | -2 | -5 | 2 | 2 | 4 | 2 | 2 | 1 | 436.4044 | -13.01 | 0.25 | 5.39 | ||||||
40 | 40 | H2 | BH3 | CH4 | N2 | AlH3 | SiH4 | -2 | -26 | 6 | 6 | 1 | 2 | 4 | -362.9806 | -57.72 | -47.13 | -33.38 | ||||||||
41 | 41 | H2 | BH3 | CH4 | F2 | NaH | AlH3 | S2 | -2 | -16 | 4 | 6 | 1 | 2 | 2 | 2 | 160.2909 | -30.78 | -12.63 | 0.44 | ||||||
42 | 42 | H2 | BH3 | CH4 | N2 | O2 | F2 | AlH3 | P2 | -2 | -11 | 4 | 2 | 1 | 2 | 2 | 4 | 1 | 754.6458 | -41.51 | -30.90 | -19.62 | ||||
43 | 43 | H2 | BH3 | N2 | O2 | F2 | AlH3 | SiH4 | -2 | -7 | 2 | 3 | 1 | 1 | 2 | 4 | 421.9683 | -34.78 | -22.54 | -6.53 | ||||||
MD | -40.77 | -26.02 | -14.48 | |||||||||||||||||||||||
MAD | 41.10 | 27.60 | 19.53 | |||||||||||||||||||||||
RMSD | 44.77 | 31.82 | 23.84 |