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S66 results

Density functional: B2PLYP

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 0.04 0.43 0.32
2 02A 02B 02 1 1 -1 5.59 -0.23 0.40 0.27
3 03A 03B 03 1 1 -1 6.91 -0.12 0.49 0.40
4 04A 04B 04 1 1 -1 8.10 -0.59 0.38 0.15
5 05A 05B 05 1 1 -1 5.76 -0.39 0.39 0.27
6 06A 06B 06 1 1 -1 7.55 -0.66 0.37 0.28
7 07A 07B 07 1 1 -1 8.23 -0.78 0.44 0.27
8 08A 08B 08 1 1 -1 5.01 -0.10 0.38 0.28
9 09A 09B 09 1 1 -1 3.06 -0.73 0.16 0.07
10 10A 10B 10 1 1 -1 4.16 -1.04 0.09 -0.03
11 11A 11B 11 1 1 -1 5.42 -1.60 0.14 -0.11
12 12A 12B 12 1 1 -1 7.27 -0.31 0.47 0.31
13 13A 13B 13 1 1 -1 6.19 -1.06 0.19 0.06
14 14A 14B 14 1 1 -1 7.45 -1.24 0.18 0.12
15 15A 15B 15 1 1 -1 8.63 -1.71 0.12 -0.00
16 16A 16B 16 1 1 -1 5.12 -0.42 0.25 0.14
17 17A 17B 17 1 1 -1 17.18 -1.21 0.54 0.43
18 18A 18B 18 1 1 -1 6.86 -0.20 0.53 0.46
19 19A 19B 19 1 1 -1 7.41 -0.57 0.46 0.41
20 20A 20B 20 1 1 -1 19.09 -0.53 0.80 0.71
21 21A 21B 21 1 1 -1 16.26 -1.00 0.45 0.30
22 22A 22B 22 1 1 -1 19.49 -0.87 0.65 0.55
23 23A 23B 23 1 1 -1 19.19 -1.09 0.53 0.40
24 24A 24B 24 1 1 -1 2.82 -2.87 -0.23 0.20
25 25A 25B 25 1 1 -1 3.90 -3.03 -0.19 0.23
26 26A 26B 26 1 1 -1 9.83 -4.67 0.07 0.13
27 27A 27B 27 1 1 -1 3.44 -2.97 -0.20 0.22
28 28A 28B 28 1 1 -1 5.71 -4.06 -0.30 0.03
29 29A 29B 29 1 1 -1 6.82 -3.94 -0.23 0.08
30 30A 30B 30 1 1 -1 1.43 -1.83 -0.27 -0.05
31 31A 31B 31 1 1 -1 3.38 -2.24 -0.17 -0.08
32 32A 32B 32 1 1 -1 3.74 -1.96 -0.19 -0.05
33 33A 33B 33 1 1 -1 1.87 -1.87 -0.23 -0.03
34 34A 34B 34 1 1 -1 3.78 -3.39 0.01 -0.24
35 35A 35B 35 1 1 -1 2.61 -2.42 -0.03 -0.24
36 36A 36B 36 1 1 -1 1.78 -1.81 -0.09 -0.21
37 37A 37B 37 1 1 -1 2.40 -2.35 -0.12 -0.26
38 38A 38B 38 1 1 -1 3.00 -2.67 -0.07 -0.23
39 39A 39B 39 1 1 -1 3.58 -2.94 -0.08 -0.08
40 40A 40B 40 1 1 -1 2.90 -2.41 -0.10 -0.14
41 41A 41B 41 1 1 -1 4.85 -3.92 -0.01 -0.25
42 42A 42B 42 1 1 -1 4.14 -3.42 -0.04 -0.20
43 43A 43B 43 1 1 -1 3.71 -2.82 -0.01 -0.17
44 44A 44B 44 1 1 -1 2.01 -1.81 -0.03 -0.18
45 45A 45B 45 1 1 -1 1.75 -1.52 -0.15 -0.10
46 46A 46B 46 1 1 -1 4.26 -3.33 0.02 -0.31
47 47A 47B 47 1 1 -1 2.88 -2.02 -0.04 -0.05
48 48A 48B 48 1 1 -1 3.54 -1.99 0.06 -0.01
49 49A 49B 49 1 1 -1 3.33 -2.02 0.01 -0.02
50 50A 50B 50 1 1 -1 2.87 -1.29 0.08 -0.01
51 51A 51B 51 1 1 -1 1.52 -0.43 0.08 0.05
52 52A 52B 52 1 1 -1 4.71 -1.84 -0.04 -0.13
53 53A 53B 53 1 1 -1 4.36 -1.59 0.05 -0.06
54 54A 54B 54 1 1 -1 3.28 -0.93 0.29 0.17
55 55A 55B 55 1 1 -1 4.19 -1.84 0.03 -0.04
56 56A 56B 56 1 1 -1 3.23 -1.96 -0.04 -0.10
57 57A 57B 57 1 1 -1 5.28 -2.73 -0.05 -0.09
58 58A 58B 58 1 1 -1 4.15 -1.22 -0.01 -0.10
59 59A 59B 59 1 1 -1 2.85 -0.07 0.29 0.21
60 60A 60B 60 1 1 -1 4.87 -0.88 0.15 0.03
61 61A 61B 61 1 1 -1 2.91 -2.41 -0.01 -0.22
62 62A 62B 62 1 1 -1 3.53 -2.59 0.06 -0.19
63 63A 63B 63 1 1 -1 3.80 -2.45 -0.11 -0.12
64 64A 64B 64 1 1 -1 3.00 -1.68 0.02 -0.13
65 65A 65B 65 1 1 -1 3.99 -0.36 0.27 0.29
66 66A 66B 66 1 1 -1 3.97 -1.76 -0.01 -0.07
MD -1.71 0.11 0.05
MAD 1.71 0.20 0.18
RMSD 2.04 0.27 0.23