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S66 results

Density functional: BP86

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.

/table>
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 01A 01B 01 1 1 -1 4.92 -0.55 0.28 0.03
2 02A 02B 02 1 1 -1 5.59 -1.16 0.23 -0.14
3 03A 03B 03 1 1 -1 6.91 -0.43 0.95 0.66
4 04A 04B 04 1 1 -1 8.10 -1.81 0.29 -0.27
5 05A 05B 05 1 1 -1 5.76 -1.44 0.27 -0.07
6 06A 06B 06 1 1 -1 7.55 -1.35 1.07 0.62
7 07A 07B 07 1 1 -1 8.23 -2.03 0.67 0.17
8 08A 08B 08 1 1 -1 5.01 -0.81 0.22 -0.02
9 09A 09B 09 1 1 -1 3.06 -1.91 0.21 -0.24
10 10A 10B 10 1 1 -1 4.16 -2.29 0.30 -0.19
11 11A 11B 11 1 1 -1 5.42 -3.44 0.38 -0.31
12 12A 12B 12 1 1 -1 7.27 -1.04 0.70 0.24
13 13A 13B 13 1 1 -1 6.19 -2.79 0.08 -0.44
14 14A 14B 14 1 1 -1 7.45 -2.52 0.77 0.34
15 15A 15B 15 1 1 -1 8.63 -3.66 0.58 -0.05
16 16A 16B 16 1 1 -1 5.12 -1.56 -0.07 -0.39
17 17A 17B 17 1 1 -1 17.18 -2.78 1.03 0.67
18 18A 18B 18 1 1 -1 6.86 -0.74 0.88 0.63
19 19A 19B 19 1 1 -1 7.41 -1.32 0.95 0.73
20 20A 20B 20 1 1 -1 19.09 -1.25 1.69 1.33
21 21A 21B 21 1 1 -1 16.26 -2.17 0.99 0.55
22 22A 22B 22 1 1 -1 19.49 -2.07 1.26 0.90
23 23A 23B 23 1 1 -1 19.19 -2.51 1.00 0.61
24 24A 24B 24 1 1 -1 2.82 -5.69 0.50 0.98
25 25A 25B 25 1 1 -1 3.90 -6.11 0.58 0.95
26 26A 26B 26 1 1 -1 9.83 -9.67 1.37 0.62
27 27A 27B 27 1 1 -1 3.44 -5.95 0.55 0.96
28 28A 28B 28 1 1 -1 5.71 -8.19 0.64 0.64
29 29A 29B 29 1 1 -1 6.82 -8.17 0.63 0.51
30 30A 30B 30 1 1 -1 1.43 -3.47 0.20 0.38
31 31A 31B 31 1 1 -1 3.38 -4.63 0.24 0.00
32 32A 32B 32 1 1 -1 3.74 -4.19 -0.03 -0.07
33 33A 33B 33 1 1 -1 1.87 -3.60 0.30 0.36
34 34A 34B 34 1 1 -1 3.78 -6.77 1.11 -0.12
35 35A 35B 35 1 1 -1 2.61 -4.60 0.70 -0.03
36 36A 36B 36 1 1 -1 1.78 -3.40 0.34 -0.08
37 37A 37B 37 1 1 -1 2.40 -4.39 0.66 -0.01
38 38A 38B 38 1 1 -1 3.00 -5.16 0.73 -0.02
39 39A 39B 39 1 1 -1 3.58 -5.70 0.87 0.41
40 40A 40B 40 1 1 -1 2.90 -4.49 0.68 0.33
41 41A 41B 41 1 1 -1 4.85 -7.74 1.27 0.04
42 42A 42B 42 1 1 -1 4.14 -6.84 0.93 0.02
43 43A 43B 43 1 1 -1 3.71 -5.70 0.67 -0.10
44 44A 44B 44 1 1 -1 2.01 -3.67 0.47 -0.21
45 45A 45B 45 1 1 -1 1.75 -3.14 0.18 -0.10
46 46A 46B 46 1 1 -1 4.26 -6.67 1.01 -0.29
47 47A 47B 47 1 1 -1 2.88 -4.08 0.33 0.13
48 48A 48B 48 1 1 -1 3.54 -4.18 0.36 0.04
49 49A 49B 49 1 1 -1 3.33 -4.10 0.39 0.17
50 50A 50B 50 1 1 -1 2.87 -2.78 0.20 -0.03
51 51A 51B 51 1 1 -1 1.52 -1.09 0.03 -0.08
52 52A 52B 52 1 1 -1 4.71 -3.69 0.39 -0.06
53 53A 53B 53 1 1 -1 4.36 -3.32 0.46 -0.09
54 54A 54B 54 1 1 -1 3.28 -2.13 0.70 0.18
55 55A 55B 55 1 1 -1 4.19 -3.69 0.68 0.14
56 56A 56B 56 1 1 -1 3.23 -3.91 0.55 0.06
57 57A 57B 57 1 1 -1 5.28 -5.32 0.78 0.29
58 58A 58B 58 1 1 -1 4.15 -2.75 -0.24 -0.40
59 59A 59B 59 1 1 -1 2.85 -0.95 -0.14 -0.37
60 60A 60B 60 1 1 -1 4.87 -1.82 0.48 0.09
61 61A 61B 61 1 1 -1 2.91 -4.94 0.68 -0.29
62 62A 62B 62 1 1 -1 3.53 -5.27 0.89 -0.18
63 63A 63B 63 1 1 -1 3.80 -4.93 0.38 0.05
64 64A 64B 64 1 1 -1 3.00 -3.66 0.28 -0.39
65 65A 65B 65 1 1 -1 3.99 -0.99 0.44 0.40
66 66A 66B 66 1 1 -1 3.97 -3.64 0.36 -0.05
MD -3.59 0.56 0.15
MAD 3.59 0.58 0.31
RMSD 4.15 0.68 0.42