back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to MCONF main page   back to mPW1PW91 main page

MCONF 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.

~
# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 1 2 -1 1 0.39 -1.91 0.44 0.61
2 1 3 -1 1 1.74 -0.84 -0.00 -0.01
3 1 4 -1 1 1.16 -2.13 0.31 0.21
4 1 5 -1 1 2.20 0.22 0.01 -0.33
5 1 6 -1 1 2.20 -0.84 -0.15 0.07
6 1 7 -1 1 2.68 0.16 -0.26 -0.33
7 1 8 -1 1 2.92 -0.08 -0.10 -0.47
8 1 9 -1 1 2.23 -2.32 0.21 0.09
9 1 10 -1 1 2.84 -0.75 -0.28 -0.50
10 1 11 -1 1 4.24 0.46 0.36 0.06
11 1 12 -1 1 4.45 0.54 0.22 -0.05
12 1 13 -1 1 3.60 -1.77 0.65 0.59
13 1 14 -1 1 2.25 -3.08 0.42 0.42
14 1 15 -1 1 3.74 -1.79 0.65 0.60
15 1 16 -1 1 5.00 -0.55 0.18 0.44
16 1 17 -1 1 5.11 0.71 0.13 0.10
17 1 18 -1 1 3.18 -2.77 0.32 0.39
18 1 19 -1 1 3.83 -1.06 -0.47 -0.71
19 1 20 -1 1 3.80 -2.26 0.03 -0.04
20 1 21 -1 1 3.11 -3.32 0.30 0.28
21 1 22 -1 1 5.27 -0.48 0.01 -0.16
22 1 23 -1 1 5.31 -0.42 0.04 -0.13
23 1 24 -1 1 4.50 -2.75 0.76 0.81
24 1 25 -1 1 3.85 -3.28 0.09 0.08
25 1 26 -1 1 4.55 -2.75 0.74 0.79
26 1 27 -1 1 4.76 -2.50 -0.09 -0.18
27 1 28 -1 1 4.37 -2.37 -0.10 -0.04
28 1 29 -1 1 5.27 -2.70 0.55 0.61
29 1 30 -1 1 5.67 -0.60 -0.40 -0.64
30 1 31 -1 1 4.86 -3.01 0.05 0.04
31 1 32 -1 1 6.24 -1.95 0.35 0.33
32 1 33 -1 1 6.26 -1.93 0.36 0.34
33 1 34 -1 1 5.85 -1.88 -0.23 -0.24
34 1 35 -1 1 5.37 -3.02 -0.06 -0.02
35 1 36 -1 1 5.53 -2.83 -0.12 -0.10
36 1 37 -1 1 7.53 -0.17 0.09 -0.08
37 1 38 -1 1 5.88 -3.28 -0.09 -0.12
38 1 39 -1 1 5.58 -3.23 0.06 0.09
39 1 40 -1 1 6.98 -2.28 0.31 0.40
40 1 41 -1 1 7.07 -2.26 0.29 0.39
41 1 42 -1 1 6.39 -3.22 -0.19 -0.15
42 1 43 -1 1 7.32 -2.70 0.37 0.42
43 1 44 -1 1 7.39 -2.73 0.34 0.39
44 1 45 -1 1 6.18 -3.57 0.11 0.15
45 1 46 -1 1 7.82 -2.60 0.32 0.43
46 1 47 -1 1 7.89 -2.62 0.30 0.41
47 1 48 -1 1 6.74 -3.45 -0.06 -0.05
48 1 49 -1 1 8.19 -2.89 0.39 0.46
49 1 50 -1 1 8.20 -2.87 0.41 0.48
50 1 51 -1 1 7.28 -3.77 -0.01 0.01
51 1 52 -1 1 8.75 -3.21 0.44 0.53
MD -1.97 0.16 0.13
MAD 2.06 0.26 0.30
RMSD 2.33 0.32 0.37