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S66 results

Density functional: B1P86

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 -0.29 0.30 0.13
2 02A 02B 02 1 1 -1 5.59 -0.79 0.22 -0.03
3 03A 03B 03 1 1 -1 6.91 -0.25 0.78 0.58
4 04A 04B 04 1 1 -1 8.10 -1.12 0.38 0.02
5 05A 05B 05 1 1 -1 5.76 -1.07 0.22 0.01
6 06A 06B 06 1 1 -1 7.55 -1.07 0.75 0.47
7 07A 07B 07 1 1 -1 8.23 -1.45 0.57 0.28
8 08A 08B 08 1 1 -1 5.01 -0.53 0.24 0.08
9 09A 09B 09 1 1 -1 3.06 -1.57 0.05 -0.22
10 10A 10B 10 1 1 -1 4.16 -1.85 0.06 -0.20
11 11A 11B 11 1 1 -1 5.42 -2.71 0.13 -0.22
12 12A 12B 12 1 1 -1 7.27 -0.66 0.60 0.29
13 13A 13B 13 1 1 -1 6.19 -2.11 0.08 -0.19
14 14A 14B 14 1 1 -1 7.45 -2.02 0.50 0.32
15 15A 15B 15 1 1 -1 8.63 -2.81 0.43 0.15
16 16A 16B 16 1 1 -1 5.12 -1.08 0.06 -0.13
17 17A 17B 17 1 1 -1 17.18 -1.69 1.18 1.09
18 18A 18B 18 1 1 -1 6.86 -0.58 0.63 0.49
19 19A 19B 19 1 1 -1 7.41 -1.14 0.60 0.52
20 20A 20B 20 1 1 -1 19.09 -0.10 2.02 1.83
21 21A 21B 21 1 1 -1 16.26 -1.18 1.14 0.94
22 22A 22B 22 1 1 -1 19.49 -0.86 1.59 1.45
23 23A 23B 23 1 1 -1 19.19 -1.31 1.29 1.15
24 24A 24B 24 1 1 -1 2.82 -4.99 -0.17 0.65
25 25A 25B 25 1 1 -1 3.90 -5.28 -0.13 0.59
26 26A 26B 26 1 1 -1 9.83 -7.97 0.32 0.29
27 27A 27B 27 1 1 -1 3.44 -5.17 -0.15 0.61
28 28A 28B 28 1 1 -1 5.71 -6.94 -0.23 0.25
29 29A 29B 29 1 1 -1 6.82 -6.85 -0.19 0.18
30 30A 30B 30 1 1 -1 1.43 -3.04 -0.19 0.17
31 31A 31B 31 1 1 -1 3.38 -3.77 -0.09 -0.04
32 32A 32B 32 1 1 -1 3.74 -3.33 -0.25 -0.07
33 33A 33B 33 1 1 -1 1.87 -3.15 -0.16 0.10
34 34A 34B 34 1 1 -1 3.78 -5.58 0.44 -0.04
35 35A 35B 35 1 1 -1 2.61 -3.94 0.21 -0.02
36 36A 36B 36 1 1 -1 1.78 -2.97 0.05 -0.05
37 37A 37B 37 1 1 -1 2.40 -3.80 0.17 -0.04
38 38A 38B 38 1 1 -1 3.00 -4.45 0.12 -0.09
39 39A 39B 39 1 1 -1 3.58 -4.85 0.16 0.27
40 40A 40B 40 1 1 -1 2.90 -3.90 0.13 0.23
41 41A 41B 41 1 1 -1 4.85 -6.53 0.29 -0.12
42 42A 42B 42 1 1 -1 4.14 -5.84 0.07 -0.14
43 43A 43B 43 1 1 -1 3.71 -4.77 0.12 -0.10
44 44A 44B 44 1 1 -1 2.01 -3.08 0.01 -0.25
45 45A 45B 45 1 1 -1 1.75 -2.61 -0.09 -0.11
46 46A 46B 46 1 1 -1 4.26 -5.58 0.18 -0.37
47 47A 47B 47 1 1 -1 2.88 -3.37 -0.03 0.15
48 48A 48B 48 1 1 -1 3.54 -3.42 -0.03 0.05
49 49A 49B 49 1 1 -1 3.33 -3.36 0.02 0.19
50 50A 50B 50 1 1 -1 2.87 -2.11 0.05 0.08
51 51A 51B 51 1 1 -1 1.52 -0.79 0.03 0.02
52 52A 52B 52 1 1 -1 4.71 -2.85 0.23 0.06
53 53A 53B 53 1 1 -1 4.36 -2.58 0.25 0.04
54 54A 54B 54 1 1 -1 3.28 -1.61 0.51 0.19
55 55A 55B 55 1 1 -1 4.19 -2.99 0.29 0.06
56 56A 56B 56 1 1 -1 3.23 -3.19 0.18 0.03
57 57A 57B 57 1 1 -1 5.28 -4.34 0.31 0.29
58 58A 58B 58 1 1 -1 4.15 -2.19 -0.31 -0.26
59 59A 59B 59 1 1 -1 2.85 -0.48 0.11 -0.03
60 60A 60B 60 1 1 -1 4.87 -1.16 0.48 0.28
61 61A 61B 61 1 1 -1 2.91 -4.17 0.11 -0.36
62 62A 62B 62 1 1 -1 3.53 -4.41 0.24 -0.25
63 63A 63B 63 1 1 -1 3.80 -4.02 -0.01 0.02
64 64A 64B 64 1 1 -1 3.00 -2.89 0.03 -0.27
65 65A 65B 65 1 1 -1 3.99 -0.78 0.30 0.35
66 66A 66B 66 1 1 -1 3.97 -3.08 -0.08 -0.20
MD -2.89 0.26 0.17
MAD 2.89 0.32 0.28
RMSD 3.43 0.50 0.44