Density functional: TPSS1KCIS
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 | 01A | 01B | 01 | 1 | 1 | -1 | 4.92 | -0.11 | 0.58 | 0.37 |
2 | 02A | 02B | 02 | 1 | 1 | -1 | 5.59 | -0.64 | 0.47 | 0.21 |
3 | 03A | 03B | 03 | 1 | 1 | -1 | 6.91 | -0.12 | 0.93 | 0.76 |
4 | 04A | 04B | 04 | 1 | 1 | -1 | 8.10 | -1.21 | 0.57 | 0.11 |
5 | 05A | 05B | 05 | 1 | 1 | -1 | 5.76 | -0.86 | 0.43 | 0.25 |
6 | 06A | 06B | 06 | 1 | 1 | -1 | 7.55 | -0.87 | 0.87 | 0.71 |
7 | 07A | 07B | 07 | 1 | 1 | -1 | 8.23 | -1.50 | 0.62 | 0.29 |
8 | 08A | 08B | 08 | 1 | 1 | -1 | 5.01 | -0.31 | 0.51 | 0.33 |
9 | 09A | 09B | 09 | 1 | 1 | -1 | 3.06 | -1.14 | 0.32 | 0.16 |
10 | 10A | 10B | 10 | 1 | 1 | -1 | 4.16 | -1.67 | 0.30 | 0.02 |
11 | 11A | 11B | 11 | 1 | 1 | -1 | 5.42 | -2.73 | 0.22 | -0.21 |
12 | 12A | 12B | 12 | 1 | 1 | -1 | 7.27 | -0.60 | 0.80 | 0.47 |
13 | 13A | 13B | 13 | 1 | 1 | -1 | 6.19 | -1.98 | 0.06 | -0.14 |
14 | 14A | 14B | 14 | 1 | 1 | -1 | 7.45 | -1.87 | 0.44 | 0.36 |
15 | 15A | 15B | 15 | 1 | 1 | -1 | 8.63 | -2.80 | 0.26 | 0.01 |
16 | 16A | 16B | 16 | 1 | 1 | -1 | 5.12 | -0.84 | 0.23 | 0.08 |
17 | 17A | 17B | 17 | 1 | 1 | -1 | 17.18 | -2.16 | 0.86 | 0.63 |
18 | 18A | 18B | 18 | 1 | 1 | -1 | 6.86 | -0.37 | 0.88 | 0.76 |
19 | 19A | 19B | 19 | 1 | 1 | -1 | 7.41 | -0.92 | 0.76 | 0.72 |
20 | 20A | 20B | 20 | 1 | 1 | -1 | 19.09 | -0.92 | 1.55 | 1.28 |
21 | 21A | 21B | 21 | 1 | 1 | -1 | 16.26 | -1.72 | 0.88 | 0.54 |
22 | 22A | 22B | 22 | 1 | 1 | -1 | 19.49 | -1.57 | 1.14 | 0.90 |
23 | 23A | 23B | 23 | 1 | 1 | -1 | 19.19 | -1.94 | 0.91 | 0.63 |
24 | 24A | 24B | 24 | 1 | 1 | -1 | 2.82 | -4.81 | -0.69 | 0.22 |
25 | 25A | 25B | 25 | 1 | 1 | -1 | 3.90 | -5.18 | -0.62 | 0.24 |
26 | 26A | 26B | 26 | 1 | 1 | -1 | 9.83 | -8.46 | -0.37 | -0.25 |
27 | 27A | 27B | 27 | 1 | 1 | -1 | 3.44 | -5.08 | -0.68 | 0.19 |
28 | 28A | 28B | 28 | 1 | 1 | -1 | 5.71 | -7.09 | -0.88 | -0.15 |
29 | 29A | 29B | 29 | 1 | 1 | -1 | 6.82 | -7.05 | -0.84 | -0.18 |
30 | 30A | 30B | 30 | 1 | 1 | -1 | 1.43 | -2.79 | -0.36 | 0.15 |
31 | 31A | 31B | 31 | 1 | 1 | -1 | 3.38 | -3.65 | -0.21 | 0.00 |
32 | 32A | 32B | 32 | 1 | 1 | -1 | 3.74 | -3.25 | -0.20 | 0.06 |
33 | 33A | 33B | 33 | 1 | 1 | -1 | 1.87 | -2.95 | -0.30 | 0.11 |
34 | 34A | 34B | 34 | 1 | 1 | -1 | 3.78 | -5.43 | 0.13 | -0.37 |
35 | 35A | 35B | 35 | 1 | 1 | -1 | 2.61 | -3.63 | 0.09 | -0.18 |
36 | 36A | 36B | 36 | 1 | 1 | -1 | 1.78 | -2.41 | 0.10 | 0.07 |
37 | 37A | 37B | 37 | 1 | 1 | -1 | 2.40 | -3.39 | 0.07 | -0.09 |
38 | 38A | 38B | 38 | 1 | 1 | -1 | 3.00 | -4.09 | 0.02 | -0.22 |
39 | 39A | 39B | 39 | 1 | 1 | -1 | 3.58 | -4.75 | -0.11 | -0.08 |
40 | 40A | 40B | 40 | 1 | 1 | -1 | 2.90 | -3.64 | -0.06 | 0.02 |
41 | 41A | 41B | 41 | 1 | 1 | -1 | 4.85 | -6.54 | -0.07 | -0.51 |
42 | 42A | 42B | 42 | 1 | 1 | -1 | 4.14 | -5.69 | -0.16 | -0.41 |
43 | 43A | 43B | 43 | 1 | 1 | -1 | 3.71 | -4.52 | -0.01 | -0.20 |
44 | 44A | 44B | 44 | 1 | 1 | -1 | 2.01 | -2.71 | 0.31 | -0.05 |
45 | 45A | 45B | 45 | 1 | 1 | -1 | 1.75 | -2.19 | 0.08 | 0.14 |
46 | 46A | 46B | 46 | 1 | 1 | -1 | 4.26 | -5.44 | 0.19 | -0.48 |
47 | 47A | 47B | 47 | 1 | 1 | -1 | 2.88 | -3.20 | 0.07 | 0.06 |
48 | 48A | 48B | 48 | 1 | 1 | -1 | 3.54 | -3.35 | 0.13 | -0.04 |
49 | 49A | 49B | 49 | 1 | 1 | -1 | 3.33 | -3.23 | 0.15 | 0.09 |
50 | 50A | 50B | 50 | 1 | 1 | -1 | 2.87 | -1.95 | 0.47 | 0.24 |
51 | 51A | 51B | 51 | 1 | 1 | -1 | 1.52 | -0.50 | 0.40 | 0.31 |
52 | 52A | 52B | 52 | 1 | 1 | -1 | 4.71 | -2.85 | 0.21 | 0.06 |
53 | 53A | 53B | 53 | 1 | 1 | -1 | 4.36 | -2.55 | 0.25 | 0.02 |
54 | 54A | 54B | 54 | 1 | 1 | -1 | 3.28 | -1.47 | 0.62 | 0.40 |
55 | 55A | 55B | 55 | 1 | 1 | -1 | 4.19 | -2.85 | 0.34 | 0.20 |
56 | 56A | 56B | 56 | 1 | 1 | -1 | 3.23 | -3.00 | 0.21 | 0.12 |
57 | 57A | 57B | 57 | 1 | 1 | -1 | 5.28 | -4.29 | 0.11 | 0.07 |
58 | 58A | 58B | 58 | 1 | 1 | -1 | 4.15 | -2.10 | -0.04 | -0.23 |
59 | 59A | 59B | 59 | 1 | 1 | -1 | 2.85 | -0.22 | 0.43 | 0.25 |
60 | 60A | 60B | 60 | 1 | 1 | -1 | 4.87 | -1.19 | 0.74 | 0.43 |
61 | 61A | 61B | 61 | 1 | 1 | -1 | 2.91 | -3.74 | 0.22 | -0.15 |
62 | 62A | 62B | 62 | 1 | 1 | -1 | 3.53 | -4.18 | 0.24 | -0.25 |
63 | 63A | 63B | 63 | 1 | 1 | -1 | 3.80 | -3.90 | -0.03 | 0.02 |
64 | 64A | 64B | 64 | 1 | 1 | -1 | 3.00 | -2.64 | 0.29 | -0.05 |
65 | 65A | 65B | 65 | 1 | 1 | -1 | 3.99 | -0.58 | 0.47 | 0.52 |
66 | 66A | 66B | 66 | 1 | 1 | -1 | 3.97 | -2.98 | -0.02 | -0.13 |
MD | -2.79 | 0.23 | 0.14 | |||||||
MAD | 2.79 | 0.40 | 0.27 | |||||||
RMSD | 3.36 | 0.52 | 0.37 |