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S66 results

Density functional: revTPSS

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 -0.16 0.40 0.29
2 02A 02B 02 1 1 -1 5.59 -0.74 0.19 0.04
3 03A 03B 03 1 1 -1 6.91 -0.24 0.69 0.59
4 04A 04B 04 1 1 -1 8.10 -1.27 0.13 -0.10
5 05A 05B 05 1 1 -1 5.76 -0.96 0.21 0.08
6 06A 06B 06 1 1 -1 7.55 -0.96 0.60 0.52
7 07A 07B 07 1 1 -1 8.23 -1.51 0.31 0.13
8 08A 08B 08 1 1 -1 5.01 -0.35 0.37 0.26
9 09A 09B 09 1 1 -1 3.06 -1.22 0.14 0.02
10 10A 10B 10 1 1 -1 4.16 -1.62 0.07 -0.04
11 11A 11B 11 1 1 -1 5.42 -2.62 -0.05 -0.32
12 12A 12B 12 1 1 -1 7.27 -0.69 0.45 0.29
13 13A 13B 13 1 1 -1 6.19 -2.07 -0.17 -0.33
14 14A 14B 14 1 1 -1 7.45 -1.91 0.25 0.22
15 15A 15B 15 1 1 -1 8.63 -2.81 -0.03 -0.16
16 16A 16B 16 1 1 -1 5.12 -0.94 0.07 -0.06
17 17A 17B 17 1 1 -1 17.18 -2.49 0.10 0.04
18 18A 18B 18 1 1 -1 6.86 -0.49 0.60 0.54
19 19A 19B 19 1 1 -1 7.41 -1.03 0.53 0.48
20 20A 20B 20 1 1 -1 19.09 -1.12 0.80 0.78
21 21A 21B 21 1 1 -1 16.26 -1.91 0.21 0.10
22 22A 22B 22 1 1 -1 19.49 -1.89 0.35 0.30
23 23A 23B 23 1 1 -1 19.19 -2.33 0.05 -0.03
24 24A 24B 24 1 1 -1 2.82 -4.34 -0.23 0.26
25 25A 25B 25 1 1 -1 3.90 -4.68 -0.30 0.20
26 26A 26B 26 1 1 -1 9.83 -7.63 -0.47 -0.44
27 27A 27B 27 1 1 -1 3.44 -4.60 -0.32 0.18
28 28A 28B 28 1 1 -1 5.71 -6.33 -0.58 -0.20
29 29A 29B 29 1 1 -1 6.82 -6.33 -0.67 -0.30
30 30A 30B 30 1 1 -1 1.43 -2.51 -0.09 0.17
31 31A 31B 31 1 1 -1 3.38 -3.38 -0.23 -0.13
32 32A 32B 32 1 1 -1 3.74 -3.02 -0.36 -0.17
33 33A 33B 33 1 1 -1 1.87 -2.65 -0.13 0.11
34 34A 34B 34 1 1 -1 3.78 -5.09 0.06 -0.18
35 35A 35B 35 1 1 -1 2.61 -3.45 0.23 -0.03
36 36A 36B 36 1 1 -1 1.78 -2.33 0.36 0.17
37 37A 37B 37 1 1 -1 2.40 -3.21 0.24 0.06
38 38A 38B 38 1 1 -1 3.00 -3.91 0.07 -0.12
39 39A 39B 39 1 1 -1 3.58 -4.34 0.01 0.03
40 40A 40B 40 1 1 -1 2.90 -3.38 0.15 0.11
41 41A 41B 41 1 1 -1 4.85 -5.99 -0.10 -0.37
42 42A 42B 42 1 1 -1 4.14 -5.25 -0.13 -0.31
43 43A 43B 43 1 1 -1 3.71 -4.26 -0.00 -0.20
44 44A 44B 44 1 1 -1 2.01 -2.60 0.06 -0.07
45 45A 45B 45 1 1 -1 1.75 -2.14 -0.06 0.02
46 46A 46B 46 1 1 -1 4.26 -5.05 -0.03 -0.39
47 47A 47B 47 1 1 -1 2.88 -3.00 -0.01 0.00
48 48A 48B 48 1 1 -1 3.54 -3.16 -0.12 -0.15
49 49A 49B 49 1 1 -1 3.33 -3.03 0.02 0.01
50 50A 50B 50 1 1 -1 2.87 -1.84 0.17 0.11
51 51A 51B 51 1 1 -1 1.52 -0.57 0.17 0.15
52 52A 52B 52 1 1 -1 4.71 -2.49 0.22 0.12
53 53A 53B 53 1 1 -1 4.36 -2.42 0.02 -0.08
54 54A 54B 54 1 1 -1 3.28 -1.29 0.54 0.39
55 55A 55B 55 1 1 -1 4.19 -2.52 0.31 0.24
56 56A 56B 56 1 1 -1 3.23 -2.71 0.21 0.14
57 57A 57B 57 1 1 -1 5.28 -3.89 0.18 0.14
58 58A 58B 58 1 1 -1 4.15 -2.12 -0.33 -0.41
59 59A 59B 59 1 1 -1 2.85 -0.35 0.18 0.08
60 60A 60B 60 1 1 -1 4.87 -1.04 0.45 0.34
61 61A 61B 61 1 1 -1 2.91 -3.60 0.05 -0.21
62 62A 62B 62 1 1 -1 3.53 -3.92 0.08 -0.21
63 63A 63B 63 1 1 -1 3.80 -3.60 -0.06 -0.08
64 64A 64B 64 1 1 -1 3.00 -2.60 -0.07 -0.24
65 65A 65B 65 1 1 -1 3.99 -0.72 0.23 0.29
66 66A 66B 66 1 1 -1 3.97 -2.76 -0.14 -0.17
MD -2.66 0.09 0.04
MAD 2.66 0.23 0.20
RMSD 3.12 0.30 0.26