back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to S66 main page   back to mPW1LYP main page

S66 results

Density functional: mPW1LYP

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)
1 01A 01B 01 1 1 -1 4.92 0.45 1.09
2 02A 02B 02 1 1 -1 5.59 0.04 1.06
3 03A 03B 03 1 1 -1 6.91 0.18 1.15
4 04A 04B 04 1 1 -1 8.10 -0.31 1.31
5 05A 05B 05 1 1 -1 5.76 -0.18 0.99
6 06A 06B 06 1 1 -1 7.55 -0.53 1.05
7 07A 07B 07 1 1 -1 8.23 -0.65 1.25
8 08A 08B 08 1 1 -1 5.01 0.26 1.00
9 09A 09B 09 1 1 -1 3.06 -0.59 0.72
10 10A 10B 10 1 1 -1 4.16 -1.10 0.69
11 11A 11B 11 1 1 -1 5.42 -1.84 0.82
12 12A 12B 12 1 1 -1 7.27 -0.12 1.17
13 13A 13B 13 1 1 -1 6.19 -1.15 0.67
14 14A 14B 14 1 1 -1 7.45 -1.46 0.60
15 15A 15B 15 1 1 -1 8.63 -2.00 0.72
16 16A 16B 16 1 1 -1 5.12 -0.20 0.75
17 17A 17B 17 1 1 -1 17.18 -1.19 1.51
18 18A 18B 18 1 1 -1 6.86 0.04 1.17
19 19A 19B 19 1 1 -1 7.41 -0.51 0.99
20 20A 20B 20 1 1 -1 19.09 -0.15 2.10
21 21A 21B 21 1 1 -1 16.26 -0.83 1.54
22 22A 22B 22 1 1 -1 19.49 -0.63 1.82
23 23A 23B 23 1 1 -1 19.19 -0.96 1.61
24 24A 24B 24 1 1 -1 2.82 -4.55 -0.88
25 25A 25B 25 1 1 -1 3.90 -4.88 -0.77
26 26A 26B 26 1 1 -1 9.83 -7.13 0.23
27 27A 27B 27 1 1 -1 3.44 -4.76 -0.82
28 28A 28B 28 1 1 -1 5.71 -6.42 -0.80
29 29A 29B 29 1 1 -1 6.82 -6.22 -0.58
30 30A 30B 30 1 1 -1 1.43 -2.59 -0.41
31 31A 31B 31 1 1 -1 3.38 -3.12 -0.00
32 32A 32B 32 1 1 -1 3.74 -2.69 0.10
33 33A 33B 33 1 1 -1 1.87 -2.67 -0.28
34 34A 34B 34 1 1 -1 3.78 -4.31 0.62
35 35A 35B 35 1 1 -1 2.61 -2.96 0.28
36 36A 36B 36 1 1 -1 1.78 -2.09 0.06
37 37A 37B 37 1 1 -1 2.40 -2.86 0.16
38 38A 38B 38 1 1 -1 3.00 -3.32 0.31
39 39A 39B 39 1 1 -1 3.58 -4.23 -0.10
40 40A 40B 40 1 1 -1 2.90 -3.33 -0.20
41 41A 41B 41 1 1 -1 4.85 -5.49 0.30
42 42A 42B 42 1 1 -1 4.14 -4.81 0.12
43 43A 43B 43 1 1 -1 3.71 -3.83 0.16
44 44A 44B 44 1 1 -1 2.01 -2.16 0.55
45 45A 45B 45 1 1 -1 1.75 -1.83 0.21
46 46A 46B 46 1 1 -1 4.26 -4.37 0.66
47 47A 47B 47 1 1 -1 2.88 -2.89 0.03
48 48A 48B 48 1 1 -1 3.54 -2.86 0.26
49 49A 49B 49 1 1 -1 3.33 -2.91 0.11
50 50A 50B 50 1 1 -1 2.87 -1.73 0.48
51 51A 51B 51 1 1 -1 1.52 -0.30 0.53
52 52A 52B 52 1 1 -1 4.71 -2.55 0.22
53 53A 53B 53 1 1 -1 4.36 -2.03 0.48
54 54A 54B 54 1 1 -1 3.28 -1.16 0.75
55 55A 55B 55 1 1 -1 4.19 -2.48 0.42
56 56A 56B 56 1 1 -1 3.23 -2.65 0.25
57 57A 57B 57 1 1 -1 5.28 -3.92 0.02
58 58A 58B 58 1 1 -1 4.15 -1.52 0.31
59 59A 59B 59 1 1 -1 2.85 0.25 0.85
60 60A 60B 60 1 1 -1 4.87 -0.75 1.02
61 61A 61B 61 1 1 -1 2.91 -2.97 0.56
62 62A 62B 62 1 1 -1 3.53 -3.28 0.67
63 63A 63B 63 1 1 -1 3.80 -3.42 0.07
64 64A 64B 64 1 1 -1 3.00 -1.98 0.67
65 65A 65B 65 1 1 -1 3.99 -0.24 0.69
66 66A 66B 66 1 1 -1 3.97 -2.33 0.34
MD -2.21 0.51
MAD 2.25 0.65
RMSD 2.84 0.80