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S66 results

Density functional: MPW1B95

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 -0.21 0.18 -0.01
2 02A 02B 02 1 1 -1 5.59 -0.69 -0.05 -0.31
3 03A 03B 03 1 1 -1 6.91 -0.43 0.19 -0.02
4 04A 04B 04 1 1 -1 8.10 -0.75 0.28 -0.16
5 05A 05B 05 1 1 -1 5.76 -0.93 -0.14 -0.37
6 06A 06B 06 1 1 -1 7.55 -0.97 0.07 -0.17
7 07A 07B 07 1 1 -1 8.23 -1.18 0.10 -0.25
8 08A 08B 08 1 1 -1 5.01 -0.42 0.07 -0.11
9 09A 09B 09 1 1 -1 3.06 -0.97 -0.08 -0.26
10 10A 10B 10 1 1 -1 4.16 -1.34 -0.17 -0.48
11 11A 11B 11 1 1 -1 5.42 -1.85 -0.05 -0.51
12 12A 12B 12 1 1 -1 7.27 -0.73 0.08 -0.26
13 13A 13B 13 1 1 -1 6.19 -1.59 -0.31 -0.55
14 14A 14B 14 1 1 -1 7.45 -1.71 -0.26 -0.45
15 15A 15B 15 1 1 -1 8.63 -2.10 -0.18 -0.47
16 16A 16B 16 1 1 -1 5.12 -0.72 -0.04 -0.21
17 17A 17B 17 1 1 -1 17.18 -2.14 -0.27 -0.60
18 18A 18B 18 1 1 -1 6.86 -0.72 0.03 -0.16
19 19A 19B 19 1 1 -1 7.41 -1.27 -0.22 -0.36
20 20A 20B 20 1 1 -1 19.09 -0.85 0.57 0.17
21 21A 21B 21 1 1 -1 16.26 -1.60 -0.06 -0.46
22 22A 22B 22 1 1 -1 19.49 -1.49 0.14 -0.23
23 23A 23B 23 1 1 -1 19.19 -1.80 -0.08 -0.46
24 24A 24B 24 1 1 -1 2.82 -3.02 -0.39 0.20
25 25A 25B 25 1 1 -1 3.90 -3.46 -0.62 -0.15
26 26A 26B 26 1 1 -1 9.83 -5.09 -0.29 -0.55
27 27A 27B 27 1 1 -1 3.44 -3.26 -0.49 0.02
28 28A 28B 28 1 1 -1 5.71 -4.14 -0.36 -0.13
29 29A 29B 29 1 1 -1 6.82 -3.91 -0.17 -0.02
30 30A 30B 30 1 1 -1 1.43 -1.65 -0.11 0.15
31 31A 31B 31 1 1 -1 3.38 -1.98 0.09 0.06
32 32A 32B 32 1 1 -1 3.74 -1.97 -0.17 -0.18
33 33A 33B 33 1 1 -1 1.87 -1.95 -0.32 -0.15
34 34A 34B 34 1 1 -1 3.78 -2.80 0.76 0.26
35 35A 35B 35 1 1 -1 2.61 -2.09 0.41 0.13
36 36A 36B 36 1 1 -1 1.78 -1.70 0.08 -0.01
37 37A 37B 37 1 1 -1 2.40 -2.31 0.01 -0.18
38 38A 38B 38 1 1 -1 3.00 -2.54 0.13 -0.11
39 39A 39B 39 1 1 -1 3.58 -2.77 0.16 0.10
40 40A 40B 40 1 1 -1 2.90 -2.24 0.15 0.12
41 41A 41B 41 1 1 -1 4.85 -3.26 0.78 0.28
42 42A 42B 42 1 1 -1 4.14 -3.22 0.25 -0.06
43 43A 43B 43 1 1 -1 3.71 -2.70 0.21 -0.09
44 44A 44B 44 1 1 -1 2.01 -1.35 0.51 0.19
45 45A 45B 45 1 1 -1 1.75 -1.49 -0.10 -0.12
46 46A 46B 46 1 1 -1 4.26 -2.77 0.73 0.09
47 47A 47B 47 1 1 -1 2.88 -2.23 -0.16 -0.22
48 48A 48B 48 1 1 -1 3.54 -2.31 -0.17 -0.37
49 49A 49B 49 1 1 -1 3.33 -2.14 -0.02 -0.12
50 50A 50B 50 1 1 -1 2.87 -1.10 0.32 0.10
51 51A 51B 51 1 1 -1 1.52 -0.50 0.02 -0.07
52 52A 52B 52 1 1 -1 4.71 -1.76 0.11 -0.17
53 53A 53B 53 1 1 -1 4.36 -1.79 -0.08 -0.35
54 54A 54B 54 1 1 -1 3.28 -0.77 0.46 0.17
55 55A 55B 55 1 1 -1 4.19 -1.54 0.37 0.09
56 56A 56B 56 1 1 -1 3.23 -1.75 0.20 0.00
57 57A 57B 57 1 1 -1 5.28 -2.44 0.30 0.13
58 58A 58B 58 1 1 -1 4.15 -1.74 -0.43 -0.64
59 59A 59B 59 1 1 -1 2.85 -0.23 0.15 0.01
60 60A 60B 60 1 1 -1 4.87 -0.73 0.36 0.03
61 61A 61B 61 1 1 -1 2.91 -2.34 0.14 -0.26
62 62A 62B 62 1 1 -1 3.53 -2.46 0.29 -0.18
63 63A 63B 63 1 1 -1 3.80 -2.39 -0.01 -0.16
64 64A 64B 64 1 1 -1 3.00 -1.62 0.14 -0.20
65 65A 65B 65 1 1 -1 3.99 -0.76 -0.10 -0.13
66 66A 66B 66 1 1 -1 3.97 -2.11 -0.32 -0.55
MD -1.83 0.04 -0.15
MAD 1.83 0.23 0.22
RMSD 2.08 0.29 0.27