back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to S66 main page   back to mPWPW91 main page

S66 results

Density functional: mPWPW91

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 -0.28 0.45 0.30
2 02A 02B 02 1 1 -1 5.59 -0.88 0.33 0.13
3 03A 03B 03 1 1 -1 6.91 -0.16 1.02 0.89
4 04A 04B 04 1 1 -1 8.10 -1.54 0.31 -0.03
5 05A 05B 05 1 1 -1 5.76 -1.09 0.39 0.21
6 06A 06B 06 1 1 -1 7.55 -0.99 0.98 0.85
7 07A 07B 07 1 1 -1 8.23 -1.75 0.58 0.32
8 08A 08B 08 1 1 -1 5.01 -0.48 0.44 0.28
9 09A 09B 09 1 1 -1 3.06 -1.45 0.25 0.07
10 10A 10B 10 1 1 -1 4.16 -1.92 0.25 0.06
11 11A 11B 11 1 1 -1 5.42 -3.09 0.20 -0.20
12 12A 12B 12 1 1 -1 7.27 -0.71 0.79 0.56
13 13A 13B 13 1 1 -1 6.19 -2.41 -0.04 -0.28
14 14A 14B 14 1 1 -1 7.45 -2.15 0.54 0.45
15 15A 15B 15 1 1 -1 8.63 -3.31 0.17 -0.05
16 16A 16B 16 1 1 -1 5.12 -1.17 0.09 -0.09
17 17A 17B 17 1 1 -1 17.18 -2.70 0.59 0.48
18 18A 18B 18 1 1 -1 6.86 -0.45 0.94 0.85
19 19A 19B 19 1 1 -1 7.41 -1.00 0.95 0.88
20 20A 20B 20 1 1 -1 19.09 -1.29 1.25 1.20
21 21A 21B 21 1 1 -1 16.26 -2.12 0.64 0.46
22 22A 22B 22 1 1 -1 19.49 -2.06 0.84 0.75
23 23A 23B 23 1 1 -1 19.19 -2.47 0.60 0.46
24 24A 24B 24 1 1 -1 2.82 -5.16 -0.11 0.51
25 25A 25B 25 1 1 -1 3.90 -5.61 -0.16 0.47
26 26A 26B 26 1 1 -1 9.83 -9.26 -0.14 -0.09
27 27A 27B 27 1 1 -1 3.44 -5.44 -0.15 0.48
28 28A 28B 28 1 1 -1 5.71 -7.69 -0.47 0.05
29 29A 29B 29 1 1 -1 6.82 -7.68 -0.54 -0.03
30 30A 30B 30 1 1 -1 1.43 -3.04 -0.06 0.27
31 31A 31B 31 1 1 -1 3.38 -4.12 -0.14 -0.01
32 32A 32B 32 1 1 -1 3.74 -3.71 -0.30 -0.04
33 33A 33B 33 1 1 -1 1.87 -3.21 -0.07 0.24
34 34A 34B 34 1 1 -1 3.78 -6.03 0.39 -0.09
35 35A 35B 35 1 1 -1 2.61 -4.10 0.39 -0.05
36 36A 36B 36 1 1 -1 1.78 -2.94 0.26 -0.02
37 37A 37B 37 1 1 -1 2.40 -3.95 0.25 -0.07
38 38A 38B 38 1 1 -1 3.00 -4.68 0.22 -0.13
39 39A 39B 39 1 1 -1 3.58 -5.22 0.20 0.14
40 40A 40B 40 1 1 -1 2.90 -4.11 0.22 0.10
41 41A 41B 41 1 1 -1 4.85 -7.22 0.20 -0.28
42 42A 42B 42 1 1 -1 4.14 -6.35 0.06 -0.28
43 43A 43B 43 1 1 -1 3.71 -5.16 0.13 -0.19
44 44A 44B 44 1 1 -1 2.01 -3.19 0.19 -0.08
45 45A 45B 45 1 1 -1 1.75 -2.58 0.04 0.10
46 46A 46B 46 1 1 -1 4.26 -6.16 0.19 -0.42
47 47A 47B 47 1 1 -1 2.88 -3.59 0.17 0.12
48 48A 48B 48 1 1 -1 3.54 -3.79 0.09 -0.03
49 49A 49B 49 1 1 -1 3.33 -3.64 0.20 0.13
50 50A 50B 50 1 1 -1 2.87 -2.35 0.26 0.13
51 51A 51B 51 1 1 -1 1.52 -0.71 0.26 0.21
52 52A 52B 52 1 1 -1 4.71 -3.23 0.21 0.07
53 53A 53B 53 1 1 -1 4.36 -2.93 0.18 0.01
54 54A 54B 54 1 1 -1 3.28 -1.72 0.62 0.43
55 55A 55B 55 1 1 -1 4.19 -3.18 0.42 0.30
56 56A 56B 56 1 1 -1 3.23 -3.39 0.30 0.17
57 57A 57B 57 1 1 -1 5.28 -4.82 0.28 0.17
58 58A 58B 58 1 1 -1 4.15 -2.48 -0.20 -0.34
59 59A 59B 59 1 1 -1 2.85 -0.50 0.20 0.06
60 60A 60B 60 1 1 -1 4.87 -1.46 0.52 0.36
61 61A 61B 61 1 1 -1 2.91 -4.38 0.18 -0.21
62 62A 62B 62 1 1 -1 3.53 -4.76 0.27 -0.20
63 63A 63B 63 1 1 -1 3.80 -4.44 0.02 -0.01
64 64A 64B 64 1 1 -1 3.00 -3.11 0.14 -0.14
65 65A 65B 65 1 1 -1 3.99 -0.82 0.37 0.43
66 66A 66B 66 1 1 -1 3.97 -3.27 0.07 -0.02
MD -3.19 0.27 0.16
MAD 3.19 0.34 0.27
RMSD 3.77 0.43 0.37