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S66 results

Density functional: B97-2

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 -0.69 0.13 0.00
2 02A 02B 02 1 1 -1 5.59 -1.30 0.02 -0.12
3 03A 03B 03 1 1 -1 6.91 -0.81 0.44 0.39
4 04A 04B 04 1 1 -1 8.10 -1.94 0.16 -0.14
5 05A 05B 05 1 1 -1 5.76 -1.56 -0.02 -0.12
6 06A 06B 06 1 1 -1 7.55 -1.64 0.42 0.37
7 07A 07B 07 1 1 -1 8.23 -2.27 0.23 0.01
8 08A 08B 08 1 1 -1 5.01 -0.91 0.06 -0.04
9 09A 09B 09 1 1 -1 3.06 -1.68 0.04 -0.11
10 10A 10B 10 1 1 -1 4.16 -2.30 0.04 -0.16
11 11A 11B 11 1 1 -1 5.42 -3.40 0.11 -0.30
12 12A 12B 12 1 1 -1 7.27 -1.33 0.33 0.17
13 13A 13B 13 1 1 -1 6.19 -2.64 -0.22 -0.42
14 14A 14B 14 1 1 -1 7.45 -2.57 0.16 0.14
15 15A 15B 15 1 1 -1 8.63 -3.51 0.11 -0.15
16 16A 16B 16 1 1 -1 5.12 -1.38 -0.11 -0.24
17 17A 17B 17 1 1 -1 17.18 -3.32 0.24 0.17
18 18A 18B 18 1 1 -1 6.86 -1.10 0.37 0.38
19 19A 19B 19 1 1 -1 7.41 -1.69 0.31 0.35
20 20A 20B 20 1 1 -1 19.09 -2.08 0.83 0.88
21 21A 21B 21 1 1 -1 16.26 -2.77 0.30 0.16
22 22A 22B 22 1 1 -1 19.49 -2.72 0.49 0.49
23 23A 23B 23 1 1 -1 19.19 -3.00 0.36 0.28
24 24A 24B 24 1 1 -1 2.82 -5.27 -0.37 0.11
25 25A 25B 25 1 1 -1 3.90 -5.71 -0.28 0.19
26 26A 26B 26 1 1 -1 9.83 -9.39 0.20 0.03
27 27A 27B 27 1 1 -1 3.44 -5.58 -0.35 0.12
28 28A 28B 28 1 1 -1 5.71 -7.84 -0.47 -0.11
29 29A 29B 29 1 1 -1 6.82 -7.83 -0.47 -0.14
30 30A 30B 30 1 1 -1 1.43 -3.17 -0.27 0.01
31 31A 31B 31 1 1 -1 3.38 -4.17 -0.09 -0.02
32 32A 32B 32 1 1 -1 3.74 -3.74 -0.11 0.03
33 33A 33B 33 1 1 -1 1.87 -3.37 -0.22 0.01
34 34A 34B 34 1 1 -1 3.78 -6.34 0.27 -0.41
35 35A 35B 35 1 1 -1 2.61 -4.27 0.14 -0.27
36 36A 36B 36 1 1 -1 1.78 -2.89 0.07 -0.08
37 37A 37B 37 1 1 -1 2.40 -4.00 0.11 -0.19
38 38A 38B 38 1 1 -1 3.00 -4.84 0.04 -0.35
39 39A 39B 39 1 1 -1 3.58 -5.37 0.13 -0.06
40 40A 40B 40 1 1 -1 2.90 -4.13 0.13 0.02
41 41A 41B 41 1 1 -1 4.85 -7.44 0.24 -0.43
42 42A 42B 42 1 1 -1 4.14 -6.50 0.07 -0.40
43 43A 43B 43 1 1 -1 3.71 -5.19 0.16 -0.20
44 44A 44B 44 1 1 -1 2.01 -3.26 0.33 -0.12
45 45A 45B 45 1 1 -1 1.75 -2.61 0.09 0.04
46 46A 46B 46 1 1 -1 4.26 -6.34 0.34 -0.49
47 47A 47B 47 1 1 -1 2.88 -3.64 0.24 0.09
48 48A 48B 48 1 1 -1 3.54 -3.83 0.29 0.00
49 49A 49B 49 1 1 -1 3.33 -3.68 0.32 0.13
50 50A 50B 50 1 1 -1 2.87 -2.32 0.54 0.30
51 51A 51B 51 1 1 -1 1.52 -0.74 0.32 0.24
52 52A 52B 52 1 1 -1 4.71 -3.31 0.31 0.22
53 53A 53B 53 1 1 -1 4.36 -3.00 0.31 0.08
54 54A 54B 54 1 1 -1 3.28 -1.85 0.63 0.48
55 55A 55B 55 1 1 -1 4.19 -3.39 0.41 0.30
56 56A 56B 56 1 1 -1 3.23 -3.50 0.30 0.16
57 57A 57B 57 1 1 -1 5.28 -4.86 0.37 0.24
58 58A 58B 58 1 1 -1 4.15 -2.63 -0.19 -0.36
59 59A 59B 59 1 1 -1 2.85 -0.61 0.16 0.01
60 60A 60B 60 1 1 -1 4.87 -1.71 0.56 0.40
61 61A 61B 61 1 1 -1 2.91 -4.44 0.26 -0.23
62 62A 62B 62 1 1 -1 3.53 -4.94 0.31 -0.32
63 63A 63B 63 1 1 -1 3.80 -4.44 0.16 0.06
64 64A 64B 64 1 1 -1 3.00 -3.16 0.31 -0.10
65 65A 65B 65 1 1 -1 3.99 -1.04 0.20 0.29
66 66A 66B 66 1 1 -1 3.97 -3.57 -0.05 -0.16
MD -3.43 0.16 0.02
MAD 3.43 0.25 0.21
RMSD 3.92 0.30 0.26