Density functional: B1LYP
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 | -66.10 | -44.58 | -19.43 | ||||
2 | 02 | H2 | LiH | BH3 | O2 | F2 | MgH2 | SiH4 | S2 | -2 | -6 | 2 | 4 | 1 | 1 | 2 | 2 | 2 | 737.7865 | -92.23 | -64.63 | -21.27 | ||||
3 | 03 | H2 | LiH | CH4 | O2 | F2 | NaH | MgH2 | AlH3 | S2 | -2 | -13 | 2 | 6 | 1 | 1 | 2 | 2 | 2 | 1 | 518.6576 | -79.55 | -55.03 | -12.22 | ||
4 | 04 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | SiH4 | -2 | -17 | 6 | 2 | 1 | 1 | 2 | 4 | 356.8481 | -80.74 | -72.06 | -34.18 | ||||||
5 | 05 | H2 | BH3 | N2 | SiH4 | P2 | Cl2 | -2 | -4 | 4 | 2 | 2 | 4 | 1 | 147.6828 | -51.37 | -22.26 | 33.42 | ||||||||
6 | 06 | H2 | BH3 | CH4 | N2 | O2 | MgH2 | AlH3 | -2 | -10 | 6 | 2 | 1 | 1 | 2 | 2 | 368.4941 | -61.81 | -45.00 | -21.31 | ||||||
7 | 07 | H2 | BH3 | CH4 | N2 | O2 | F2 | MgH2 | S2 | Cl2 | -2 | -7 | 2 | 4 | 1 | 1 | 2 | 2 | 1 | 1 | 557.9836 | -47.77 | -28.89 | -14.08 | ||
8 | 08 | H2 | BeH2 | BH3 | CH4 | O2 | F2 | AlH3 | -2 | -17 | 2 | 6 | 4 | 2 | 2 | 2 | 681.9598 | -73.57 | -51.26 | -30.22 | ||||||
9 | 09 | H2 | LiH | BH3 | CH4 | F2 | SiH4 | Cl2 | -2 | -6 | 2 | 4 | 2 | 1 | 2 | 1 | 381.4301 | -38.81 | -25.03 | -7.25 | ||||||
10 | 10 | H2 | BH3 | CH4 | N2 | F2 | MgH2 | SiH4 | Cl2 | -2 | -14 | 2 | 6 | 1 | 1 | 2 | 2 | 1 | 46.3073 | -51.73 | -26.76 | -3.10 | ||||
11 | 11 | H2 | BH3 | CH4 | N2 | O2 | F2 | MgH2 | AlH3 | -2 | -12 | 4 | 4 | 1 | 1 | 1 | 2 | 2 | 294.4058 | -46.04 | -27.33 | -9.98 | ||||
12 | 12 | H2 | BH3 | CH4 | N2 | O2 | F2 | AlH3 | P2 | Cl2 | -2 | -11 | 4 | 2 | 2 | 1 | 1 | 4 | 1 | 1 | 453.0647 | -53.03 | -33.80 | -3.64 | ||
13 | 13 | H2 | CH4 | N2 | O2 | MgH2 | S2 | -2 | -5 | 4 | 4 | 2 | 2 | 2 | 19.8751 | -41.25 | -21.96 | 2.82 | ||||||||
14 | 14 | H2 | LiH | BH3 | O2 | AlH3 | SiH4 | Cl2 | -2 | -9 | 2 | 4 | 1 | 4 | 2 | 1 | 384.8895 | -76.89 | -58.55 | -15.34 | ||||||
15 | 15 | H2 | BH3 | CH4 | NaH | AlH3 | SiH4 | S2 | Cl2 | -2 | -15 | 4 | 2 | 2 | 2 | 4 | 1 | 1 | 216.0961 | -74.61 | -55.01 | -5.90 | ||||
16 | 16 | H2 | LiH | BH3 | O2 | MgH2 | AlH3 | SiH4 | -2 | -19 | 2 | 6 | 1 | 4 | 2 | 4 | 326.7567 | -137.32 | -115.15 | -36.00 | ||||||
17 | 17 | H2 | BH3 | CH4 | O2 | F2 | MgH2 | SiH4 | -2 | -9 | 4 | 2 | 1 | 3 | 2 | 2 | 653.5931 | -56.32 | -37.18 | -22.67 | ||||||
18 | 18 | H2 | BH3 | N2 | O2 | F2 | AlH3 | Cl2 | -2 | -4 | 6 | 1 | 1 | 1 | 2 | 1 | 580.8610 | -58.10 | -41.23 | -22.28 | ||||||
19 | 19 | H2 | LiH | BH3 | O2 | F2 | AlH3 | P2 | S2 | -2 | -7 | 2 | 4 | 1 | 1 | 4 | 2 | 1 | 664.5600 | -89.10 | -60.40 | -6.81 | ||||
20 | 20 | H2 | BH3 | CH4 | N2 | F2 | P2 | -2 | -11 | 6 | 4 | 2 | 2 | 1 | 242.8055 | -19.16 | -4.32 | 8.28 | ||||||||
21 | 21 | H2 | BH3 | O2 | NaH | MgH2 | AlH3 | Cl2 | -2 | -7 | 2 | 2 | 2 | 4 | 4 | 1 | 806.2253 | -107.86 | -79.70 | -25.21 | ||||||
22 | 22 | H2 | BH3 | O2 | F2 | MgH2 | P2 | -2 | -3 | 6 | 2 | 1 | 2 | 1 | 706.2037 | -58.22 | -42.25 | -23.95 | ||||||||
23 | 23 | H2 | BH3 | CH4 | F2 | MgH2 | SiH4 | Cl2 | -2 | -20 | 8 | 2 | 1 | 2 | 4 | 1 | 215.3928 | -93.02 | -69.67 | -30.70 | ||||||
24 | 24 | H2 | BH3 | O2 | F2 | AlH3 | SiH4 | S2 | -2 | -8 | 2 | 1 | 4 | 2 | 4 | 1 | 1070.6395 | -67.13 | -46.10 | -23.36 | ||||||
25 | 25 | H2 | BH3 | O2 | F2 | AlH3 | SiH4 | -1 | -5 | 2 | 1 | 1 | 1 | 2 | 322.4904 | -34.42 | -26.21 | -12.24 | ||||||||
26 | 26 | H2 | BH3 | CH4 | O2 | MgH2 | AlH3 | SiH4 | P2 | -2 | -8 | 2 | 2 | 2 | 2 | 2 | 2 | 1 | 373.6680 | -66.24 | -48.23 | -11.75 | ||||
27 | 27 | H2 | BH3 | CH4 | N2 | O2 | AlH3 | S2 | Cl2 | -2 | -12 | 2 | 6 | 2 | 1 | 2 | 1 | 1 | 114.9666 | -50.34 | -31.06 | -10.21 | ||||
28 | 28 | BH3 | N2 | O2 | F2 | AlH3 | -2 | 4 | 2 | 1 | 1 | 2 | 325.1213 | -39.13 | -21.35 | -10.05 | ||||||||||
29 | 29 | H2 | LiH | BH3 | CH4 | N2 | F2 | SiH4 | S2 | -2 | -9 | 2 | 4 | 2 | 1 | 3 | 2 | 1 | 695.1032 | -38.24 | -17.35 | 5.83 | ||||
30 | 30 | H2 | LiH | BH3 | CH4 | F2 | AlH3 | SiH4 | S2 | -2 | -12 | 4 | 2 | 2 | 5 | 2 | 2 | 1 | 1290.7358 | -68.33 | -46.36 | -11.96 | ||||
31 | 31 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | P2 | Cl2 | -2 | -8 | 4 | 2 | 1 | 1 | 2 | 4 | 1 | 534.9003 | -84.42 | -55.37 | -4.28 | ||||
32 | 32 | H2 | LiH | BH3 | N2 | F2 | AlH3 | SiH4 | S2 | -2 | -11 | 2 | 6 | 1 | 2 | 2 | 2 | 1 | 685.5818 | -82.02 | -59.98 | -16.79 | ||||
33 | 33 | H2 | BH3 | CH4 | N2 | F2 | AlH3 | S2 | -2 | -6 | 4 | 2 | 2 | 1 | 2 | 2 | 312.6925 | -54.22 | -34.62 | -7.06 | ||||||
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 | -77.54 | -52.75 | -16.48 |
35 | 35 | H2 | LiH | BH3 | CH4 | O2 | AlH3 | SiH4 | P2 | Cl2 | -2 | -20 | 2 | 4 | 4 | 1 | 4 | 2 | 1 | 1 | 228.1748 | -80.52 | -55.58 | -4.41 | ||
36 | 36 | H2 | LiH | CH4 | N2 | O2 | F2 | P2 | Cl2 | -2 | 3 | 2 | 2 | 1 | 2 | 1 | 1 | 1 | 552.8500 | -27.11 | -9.11 | 0.84 | ||||
37 | 37 | H2 | BH3 | CH4 | O2 | F2 | AlH3 | SiH4 | S2 | -2 | -19 | 8 | 2 | 2 | 1 | 2 | 2 | 2 | 629.7842 | -102.42 | -81.80 | -47.64 | ||||
38 | 38 | H2 | BH3 | CH4 | N2 | F2 | AlH3 | SiH4 | P2 | S2 | -2 | -12 | 2 | 2 | 2 | 1 | 2 | 4 | 1 | 1 | 98.1943 | -35.00 | -22.98 | 12.72 | ||
39 | 39 | H2 | LiH | BH3 | CH4 | F2 | NaH | Cl2 | -2 | -5 | 2 | 2 | 4 | 2 | 2 | 1 | 436.4044 | -24.99 | -7.19 | 8.41 | ||||||
40 | 40 | H2 | BH3 | CH4 | N2 | AlH3 | SiH4 | -2 | -26 | 6 | 6 | 1 | 2 | 4 | -362.9806 | -65.76 | -51.79 | -14.51 | ||||||||
41 | 41 | H2 | BH3 | CH4 | F2 | NaH | AlH3 | S2 | -2 | -16 | 4 | 6 | 1 | 2 | 2 | 2 | 160.2909 | -75.40 | -50.10 | -12.91 | ||||||
42 | 42 | H2 | BH3 | CH4 | N2 | O2 | F2 | AlH3 | P2 | -2 | -11 | 4 | 2 | 1 | 2 | 2 | 4 | 1 | 754.6458 | -70.87 | -56.55 | -25.21 | ||||
43 | 43 | H2 | BH3 | N2 | O2 | F2 | AlH3 | SiH4 | -2 | -7 | 2 | 3 | 1 | 1 | 2 | 4 | 421.9683 | -54.69 | -38.57 | 0.58 | ||||||
MD | -64.03 | -44.07 | -12.13 | |||||||||||||||||||||||
MAD | 64.03 | 44.07 | 15.52 | |||||||||||||||||||||||
RMSD | 68.24 | 49.06 | 18.82 |