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S66 results

Density functional: B3P86

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 -0.25 0.36 0.19
2 02A 02B 02 1 1 -1 5.59 -0.76 0.29 0.04
3 03A 03B 03 1 1 -1 6.91 -0.20 0.85 0.66
4 04A 04B 04 1 1 -1 8.10 -1.13 0.41 0.06
5 05A 05B 05 1 1 -1 5.76 -1.03 0.30 0.08
6 06A 06B 06 1 1 -1 7.55 -1.03 0.83 0.56
7 07A 07B 07 1 1 -1 8.23 -1.45 0.61 0.33
8 08A 08B 08 1 1 -1 5.01 -0.49 0.30 0.15
9 09A 09B 09 1 1 -1 3.06 -1.52 0.13 -0.14
10 10A 10B 10 1 1 -1 4.16 -1.83 0.12 -0.13
11 11A 11B 11 1 1 -1 5.42 -2.73 0.16 -0.19
12 12A 12B 12 1 1 -1 7.27 -0.63 0.66 0.36
13 13A 13B 13 1 1 -1 6.19 -2.11 0.12 -0.15
14 14A 14B 14 1 1 -1 7.45 -2.02 0.54 0.37
15 15A 15B 15 1 1 -1 8.63 -2.85 0.44 0.17
16 16A 16B 16 1 1 -1 5.12 -1.06 0.10 -0.09
17 17A 17B 17 1 1 -1 17.18 -1.77 1.16 1.07
18 18A 18B 18 1 1 -1 6.86 -0.51 0.72 0.59
19 19A 19B 19 1 1 -1 7.41 -1.07 0.70 0.62
20 20A 20B 20 1 1 -1 19.09 -0.22 1.95 1.79
21 21A 21B 21 1 1 -1 16.26 -1.25 1.12 0.93
22 22A 22B 22 1 1 -1 19.49 -0.98 1.53 1.40
23 23A 23B 23 1 1 -1 19.19 -1.42 1.24 1.10
24 24A 24B 24 1 1 -1 2.82 -5.03 -0.13 0.67
25 25A 25B 25 1 1 -1 3.90 -5.34 -0.11 0.60
26 26A 26B 26 1 1 -1 9.83 -8.15 0.29 0.28
27 27A 27B 27 1 1 -1 3.44 -5.23 -0.12 0.63
28 28A 28B 28 1 1 -1 5.71 -7.07 -0.24 0.24
29 29A 29B 29 1 1 -1 6.82 -6.98 -0.21 0.18
30 30A 30B 30 1 1 -1 1.43 -3.04 -0.15 0.21
31 31A 31B 31 1 1 -1 3.38 -3.83 -0.08 -0.02
32 32A 32B 32 1 1 -1 3.74 -3.39 -0.25 -0.05
33 33A 33B 33 1 1 -1 1.87 -3.16 -0.12 0.15
34 34A 34B 34 1 1 -1 3.78 -5.60 0.51 0.03
35 35A 35B 35 1 1 -1 2.61 -3.93 0.29 0.03
36 36A 36B 36 1 1 -1 1.78 -2.94 0.13 -0.00
37 37A 37B 37 1 1 -1 2.40 -3.79 0.24 0.01
38 38A 38B 38 1 1 -1 3.00 -4.44 0.20 -0.03
39 39A 39B 39 1 1 -1 3.58 -4.91 0.19 0.27
40 40A 40B 40 1 1 -1 2.90 -3.93 0.16 0.23
41 41A 41B 41 1 1 -1 4.85 -6.61 0.32 -0.09
42 42A 42B 42 1 1 -1 4.14 -5.89 0.12 -0.11
43 43A 43B 43 1 1 -1 3.71 -4.81 0.16 -0.07
44 44A 44B 44 1 1 -1 2.01 -3.07 0.06 -0.19
45 45A 45B 45 1 1 -1 1.75 -2.60 -0.03 -0.05
46 46A 46B 46 1 1 -1 4.26 -5.64 0.23 -0.32
47 47A 47B 47 1 1 -1 2.88 -3.42 -0.01 0.15
48 48A 48B 48 1 1 -1 3.54 -3.48 -0.03 0.05
49 49A 49B 49 1 1 -1 3.33 -3.42 0.03 0.18
50 50A 50B 50 1 1 -1 2.87 -2.17 0.04 0.07
51 51A 51B 51 1 1 -1 1.52 -0.78 0.05 0.04
52 52A 52B 52 1 1 -1 4.71 -2.94 0.21 0.04
53 53A 53B 53 1 1 -1 4.36 -2.64 0.24 0.04
54 54A 54B 54 1 1 -1 3.28 -1.64 0.52 0.21
55 55A 55B 55 1 1 -1 4.19 -3.04 0.31 0.08
56 56A 56B 56 1 1 -1 3.23 -3.23 0.21 0.06
57 57A 57B 57 1 1 -1 5.28 -4.44 0.29 0.26
58 58A 58B 58 1 1 -1 4.15 -2.21 -0.28 -0.25
59 59A 59B 59 1 1 -1 2.85 -0.47 0.13 -0.00
60 60A 60B 60 1 1 -1 4.87 -1.20 0.47 0.29
61 61A 61B 61 1 1 -1 2.91 -4.17 0.17 -0.29
62 62A 62B 62 1 1 -1 3.53 -4.43 0.30 -0.18
63 63A 63B 63 1 1 -1 3.80 -4.10 -0.01 0.02
64 64A 64B 64 1 1 -1 3.00 -2.90 0.07 -0.22
65 65A 65B 65 1 1 -1 3.99 -0.78 0.32 0.38
66 66A 66B 66 1 1 -1 3.97 -3.08 -0.03 -0.14
MD -2.91 0.29 0.20
MAD 2.91 0.34 0.28
RMSD 3.47 0.51 0.44