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S66 results

Density functional: MPW1KCIS

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 -0.31 0.45 0.27
2 02A 02B 02 1 1 -1 5.59 -0.89 0.33 0.13
3 03A 03B 03 1 1 -1 6.91 -0.38 0.78 0.67
4 04A 04B 04 1 1 -1 8.10 -1.51 0.44 0.04
5 05A 05B 05 1 1 -1 5.76 -1.12 0.31 0.16
6 06A 06B 06 1 1 -1 7.55 -1.17 0.74 0.63
7 07A 07B 07 1 1 -1 8.23 -1.78 0.55 0.27
8 08A 08B 08 1 1 -1 5.01 -0.51 0.39 0.25
9 09A 09B 09 1 1 -1 3.06 -1.36 0.25 0.10
10 10A 10B 10 1 1 -1 4.16 -1.89 0.29 0.05
11 11A 11B 11 1 1 -1 5.42 -2.97 0.29 -0.13
12 12A 12B 12 1 1 -1 7.27 -0.88 0.67 0.41
13 13A 13B 13 1 1 -1 6.19 -2.24 0.01 -0.19
14 14A 14B 14 1 1 -1 7.45 -2.15 0.40 0.35
15 15A 15B 15 1 1 -1 8.63 -3.13 0.24 -0.01
16 16A 16B 16 1 1 -1 5.12 -1.03 0.15 0.01
17 17A 17B 17 1 1 -1 17.18 -2.73 0.59 0.42
18 18A 18B 18 1 1 -1 6.86 -0.65 0.72 0.65
19 19A 19B 19 1 1 -1 7.41 -1.20 0.65 0.65
20 20A 20B 20 1 1 -1 19.09 -1.60 1.10 0.96
21 21A 21B 21 1 1 -1 16.26 -2.23 0.62 0.36
22 22A 22B 22 1 1 -1 19.49 -2.19 0.79 0.64
23 23A 23B 23 1 1 -1 19.19 -2.48 0.65 0.45
24 24A 24B 24 1 1 -1 2.82 -5.10 -0.54 0.20
25 25A 25B 25 1 1 -1 3.90 -5.51 -0.47 0.24
26 26A 26B 26 1 1 -1 9.83 -9.00 -0.09 -0.07
27 27A 27B 27 1 1 -1 3.44 -5.40 -0.54 0.18
28 28A 28B 28 1 1 -1 5.71 -7.54 -0.69 -0.09
29 29A 29B 29 1 1 -1 6.82 -7.53 -0.68 -0.14
30 30A 30B 30 1 1 -1 1.43 -3.00 -0.31 0.11
31 31A 31B 31 1 1 -1 3.38 -3.96 -0.16 0.00
32 32A 32B 32 1 1 -1 3.74 -3.55 -0.18 0.04
33 33A 33B 33 1 1 -1 1.87 -3.17 -0.25 0.10
34 34A 34B 34 1 1 -1 3.78 -5.94 0.21 -0.35
35 35A 35B 35 1 1 -1 2.61 -3.99 0.11 -0.20
36 36A 36B 36 1 1 -1 1.78 -2.72 0.05 -0.03
37 37A 37B 37 1 1 -1 2.40 -3.73 0.10 -0.12
38 38A 38B 38 1 1 -1 3.00 -4.48 0.06 -0.23
39 39A 39B 39 1 1 -1 3.58 -5.12 0.00 -0.04
40 40A 40B 40 1 1 -1 2.90 -3.95 0.01 0.01
41 41A 41B 41 1 1 -1 4.85 -7.06 0.09 -0.44
42 42A 42B 42 1 1 -1 4.14 -6.13 -0.02 -0.36
43 43A 43B 43 1 1 -1 3.71 -4.91 0.07 -0.18
44 44A 44B 44 1 1 -1 2.01 -3.01 0.33 -0.06
45 45A 45B 45 1 1 -1 1.75 -2.44 0.08 0.10
46 46A 46B 46 1 1 -1 4.26 -5.92 0.29 -0.43
47 47A 47B 47 1 1 -1 2.88 -3.46 0.15 0.08
48 48A 48B 48 1 1 -1 3.54 -3.61 0.22 0.01
49 49A 49B 49 1 1 -1 3.33 -3.50 0.22 0.11
50 50A 50B 50 1 1 -1 2.87 -2.19 0.47 0.24
51 51A 51B 51 1 1 -1 1.52 -0.63 0.36 0.27
52 52A 52B 52 1 1 -1 4.71 -3.15 0.22 0.10
53 53A 53B 53 1 1 -1 4.36 -2.79 0.29 0.06
54 54A 54B 54 1 1 -1 3.28 -1.66 0.65 0.46
55 55A 55B 55 1 1 -1 4.19 -3.13 0.40 0.28
56 56A 56B 56 1 1 -1 3.23 -3.28 0.26 0.16
57 57A 57B 57 1 1 -1 5.28 -4.65 0.21 0.15
58 58A 58B 58 1 1 -1 4.15 -2.34 -0.08 -0.26
59 59A 59B 59 1 1 -1 2.85 -0.38 0.33 0.17
60 60A 60B 60 1 1 -1 4.87 -1.49 0.63 0.38
61 61A 61B 61 1 1 -1 2.91 -4.11 0.26 -0.15
62 62A 62B 62 1 1 -1 3.53 -4.56 0.32 -0.22
63 63A 63B 63 1 1 -1 3.80 -4.25 0.03 0.03
64 64A 64B 64 1 1 -1 3.00 -2.90 0.33 -0.03
65 65A 65B 65 1 1 -1 3.99 -0.80 0.36 0.42
66 66A 66B 66 1 1 -1 3.97 -3.22 0.05 -0.06
MD -3.12 0.22 0.12
MAD 3.12 0.34 0.23
RMSD 3.66 0.42 0.30