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S66 results

Density functional: mPW1PW91

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 -0.22 0.41 0.25
2 02A 02B 02 1 1 -1 5.59 -0.74 0.31 0.10
3 03A 03B 03 1 1 -1 6.91 -0.22 0.83 0.67
4 04A 04B 04 1 1 -1 8.10 -1.16 0.40 0.11
5 05A 05B 05 1 1 -1 5.76 -0.97 0.34 0.15
6 06A 06B 06 1 1 -1 7.55 -0.99 0.80 0.61
7 07A 07B 07 1 1 -1 8.23 -1.45 0.59 0.34
8 08A 08B 08 1 1 -1 5.01 -0.43 0.37 0.22
9 09A 09B 09 1 1 -1 3.06 -1.35 0.22 0.01
10 10A 10B 10 1 1 -1 4.16 -1.78 0.12 -0.07
11 11A 11B 11 1 1 -1 5.42 -2.70 0.18 -0.17
12 12A 12B 12 1 1 -1 7.27 -0.64 0.65 0.41
13 13A 13B 13 1 1 -1 6.19 -2.03 0.13 -0.12
14 14A 14B 14 1 1 -1 7.45 -1.95 0.51 0.37
15 15A 15B 15 1 1 -1 8.63 -2.78 0.38 0.14
16 16A 16B 16 1 1 -1 5.12 -0.94 0.20 0.02
17 17A 17B 17 1 1 -1 17.18 -1.96 0.95 0.84
18 18A 18B 18 1 1 -1 6.86 -0.53 0.69 0.59
19 19A 19B 19 1 1 -1 7.41 -1.07 0.68 0.59
20 20A 20B 20 1 1 -1 19.09 -0.48 1.68 1.62
21 21A 21B 21 1 1 -1 16.26 -1.47 0.91 0.75
22 22A 22B 22 1 1 -1 19.49 -1.20 1.30 1.22
23 23A 23B 23 1 1 -1 19.19 -1.60 1.07 0.94
24 24A 24B 24 1 1 -1 2.82 -4.87 -0.18 0.41
25 25A 25B 25 1 1 -1 3.90 -5.20 -0.19 0.40
26 26A 26B 26 1 1 -1 9.83 -8.14 0.04 0.09
27 27A 27B 27 1 1 -1 3.44 -5.07 -0.19 0.40
28 28A 28B 28 1 1 -1 5.71 -6.97 -0.41 0.07
29 29A 29B 29 1 1 -1 6.82 -6.90 -0.43 0.01
30 30A 30B 30 1 1 -1 1.43 -2.91 -0.15 0.15
31 31A 31B 31 1 1 -1 3.38 -3.67 -0.06 0.03
32 32A 32B 32 1 1 -1 3.74 -3.25 -0.22 0.03
33 33A 33B 33 1 1 -1 1.87 -3.04 -0.15 0.11
34 34A 34B 34 1 1 -1 3.78 -5.54 0.30 -0.17
35 35A 35B 35 1 1 -1 2.61 -3.79 0.32 -0.08
36 36A 36B 36 1 1 -1 1.78 -2.75 0.25 -0.05
37 37A 37B 37 1 1 -1 2.40 -3.67 0.21 -0.12
38 38A 38B 38 1 1 -1 3.00 -4.35 0.13 -0.21
39 39A 39B 39 1 1 -1 3.58 -4.77 0.14 0.11
40 40A 40B 40 1 1 -1 2.90 -3.75 0.22 0.13
41 41A 41B 41 1 1 -1 4.85 -6.53 0.14 -0.28
42 42A 42B 42 1 1 -1 4.14 -5.80 -0.00 -0.30
43 43A 43B 43 1 1 -1 3.71 -4.65 0.14 -0.15
44 44A 44B 44 1 1 -1 2.01 -2.91 0.10 -0.12
45 45A 45B 45 1 1 -1 1.75 -2.39 0.01 0.04
46 46A 46B 46 1 1 -1 4.26 -5.56 0.11 -0.41
47 47A 47B 47 1 1 -1 2.88 -3.23 0.12 0.15
48 48A 48B 48 1 1 -1 3.54 -3.34 0.06 0.04
49 49A 49B 49 1 1 -1 3.33 -3.22 0.19 0.21
50 50A 50B 50 1 1 -1 2.87 -1.95 0.28 0.25
51 51A 51B 51 1 1 -1 1.52 -0.59 0.24 0.22
52 52A 52B 52 1 1 -1 4.71 -2.69 0.38 0.23
53 53A 53B 53 1 1 -1 4.36 -2.47 0.30 0.14
54 54A 54B 54 1 1 -1 3.28 -1.43 0.67 0.44
55 55A 55B 55 1 1 -1 4.19 -2.83 0.41 0.26
56 56A 56B 56 1 1 -1 3.23 -3.05 0.29 0.14
57 57A 57B 57 1 1 -1 5.28 -4.20 0.41 0.30
58 58A 58B 58 1 1 -1 4.15 -2.16 -0.19 -0.26
59 59A 59B 59 1 1 -1 2.85 -0.31 0.28 0.16
60 60A 60B 60 1 1 -1 4.87 -1.10 0.58 0.45
61 61A 61B 61 1 1 -1 2.91 -3.98 0.16 -0.24
62 62A 62B 62 1 1 -1 3.53 -4.33 0.20 -0.23
63 63A 63B 63 1 1 -1 3.80 -3.89 0.11 0.10
64 64A 64B 64 1 1 -1 3.00 -2.74 0.13 -0.11
65 65A 65B 65 1 1 -1 3.99 -0.68 0.40 0.44
66 66A 66B 66 1 1 -1 3.97 -3.03 -0.06 -0.14
MD -2.82 0.29 0.19
MAD 2.82 0.35 0.28
RMSD 3.38 0.47 0.40