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S66 results

Density functional: B97-1

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 0.23 0.76 0.57
2 02A 02B 02 1 1 -1 5.59 -0.22 0.63 0.39
3 03A 03B 03 1 1 -1 6.91 0.15 0.96 0.80
4 04A 04B 04 1 1 -1 8.10 -0.54 0.81 0.41
5 05A 05B 05 1 1 -1 5.76 -0.45 0.52 0.38
6 06A 06B 06 1 1 -1 7.55 -0.41 0.91 0.76
7 07A 07B 07 1 1 -1 8.23 -0.81 0.75 0.52
8 08A 08B 08 1 1 -1 5.01 0.04 0.66 0.52
9 09A 09B 09 1 1 -1 3.06 -0.58 0.50 0.40
10 10A 10B 10 1 1 -1 4.16 -0.91 0.58 0.35
11 11A 11B 11 1 1 -1 5.42 -1.66 0.53 0.23
12 12A 12B 12 1 1 -1 7.27 -0.18 0.91 0.59
13 13A 13B 13 1 1 -1 6.19 -1.21 0.27 0.19
14 14A 14B 14 1 1 -1 7.45 -1.16 0.52 0.54
15 15A 15B 15 1 1 -1 8.63 -1.82 0.37 0.34
16 16A 16B 16 1 1 -1 5.12 -0.32 0.45 0.38
17 17A 17B 17 1 1 -1 17.18 -1.47 0.70 0.64
18 18A 18B 18 1 1 -1 6.86 -0.08 0.85 0.75
19 19A 19B 19 1 1 -1 7.41 -0.58 0.65 0.67
20 20A 20B 20 1 1 -1 19.09 -0.44 1.40 1.14
21 21A 21B 21 1 1 -1 16.26 -1.02 0.92 0.64
22 22A 22B 22 1 1 -1 19.49 -0.98 1.01 0.84
23 23A 23B 23 1 1 -1 19.19 -1.23 0.86 0.68
24 24A 24B 24 1 1 -1 2.82 -3.49 -0.47 0.43
25 25A 25B 25 1 1 -1 3.90 -3.82 -0.42 0.35
26 26A 26B 26 1 1 -1 9.83 -6.26 -0.14 -0.11
27 27A 27B 27 1 1 -1 3.44 -3.76 -0.50 0.32
28 28A 28B 28 1 1 -1 5.71 -5.32 -0.67 -0.06
29 29A 29B 29 1 1 -1 6.82 -5.25 -0.58 -0.07
30 30A 30B 30 1 1 -1 1.43 -1.87 -0.07 0.40
31 31A 31B 31 1 1 -1 3.38 -2.50 0.10 0.26
32 32A 32B 32 1 1 -1 3.74 -2.17 0.17 0.30
33 33A 33B 33 1 1 -1 1.87 -1.99 -0.00 0.35
34 34A 34B 34 1 1 -1 3.78 -3.48 0.51 0.46
35 35A 35B 35 1 1 -1 2.61 -2.30 0.25 0.44
36 36A 36B 36 1 1 -1 1.78 -1.45 0.19 0.56
37 37A 37B 37 1 1 -1 2.40 -2.14 0.25 0.48
38 38A 38B 38 1 1 -1 3.00 -2.65 0.28 0.39
39 39A 39B 39 1 1 -1 3.58 -3.37 -0.00 0.25
40 40A 40B 40 1 1 -1 2.90 -2.49 0.02 0.39
41 41A 41B 41 1 1 -1 4.85 -4.60 0.14 0.02
42 42A 42B 42 1 1 -1 4.14 -4.03 0.01 0.04
43 43A 43B 43 1 1 -1 3.71 -3.15 0.07 0.20
44 44A 44B 44 1 1 -1 2.01 -1.63 0.60 0.41
45 45A 45B 45 1 1 -1 1.75 -1.31 0.38 0.48
46 46A 46B 46 1 1 -1 4.26 -3.60 0.52 0.20
47 47A 47B 47 1 1 -1 2.88 -2.28 0.08 0.24
48 48A 48B 48 1 1 -1 3.54 -2.33 0.21 0.19
49 49A 49B 49 1 1 -1 3.33 -2.30 0.15 0.26
50 50A 50B 50 1 1 -1 2.87 -1.23 0.60 0.40
51 51A 51B 51 1 1 -1 1.52 -0.13 0.56 0.47
52 52A 52B 52 1 1 -1 4.71 -1.97 0.29 0.22
53 53A 53B 53 1 1 -1 4.36 -1.61 0.43 0.34
54 54A 54B 54 1 1 -1 3.28 -0.79 0.81 0.59
55 55A 55B 55 1 1 -1 4.19 -1.89 0.52 0.39
56 56A 56B 56 1 1 -1 3.23 -2.03 0.37 0.34
57 57A 57B 57 1 1 -1 5.28 -3.03 0.20 0.32
58 58A 58B 58 1 1 -1 4.15 -1.34 0.12 0.10
59 59A 59B 59 1 1 -1 2.85 0.15 0.65 0.50
60 60A 60B 60 1 1 -1 4.87 -0.47 1.00 0.70
61 61A 61B 61 1 1 -1 2.91 -2.40 0.50 0.36
62 62A 62B 62 1 1 -1 3.53 -2.66 0.58 0.36
63 63A 63B 63 1 1 -1 3.80 -2.72 0.17 0.26
64 64A 64B 64 1 1 -1 3.00 -1.59 0.60 0.36
65 65A 65B 65 1 1 -1 3.99 -0.18 0.58 0.65
66 66A 66B 66 1 1 -1 3.97 -1.96 0.25 0.18
MD -1.83 0.39 0.40
MAD 1.85 0.48 0.41
RMSD 2.32 0.56 0.46