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MCONF results

Density functional: PW91

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(BJ)
1 1 2 -1 1 0.39 -1.67 -0.15
2 1 3 -1 1 1.74 -0.77 -0.22
3 1 4 -1 1 1.16 -1.75 -0.32
4 1 5 -1 1 2.20 -0.01 -0.33
5 1 6 -1 1 2.20 -1.15 -0.57
6 1 7 -1 1 2.68 -0.30 -0.59
7 1 8 -1 1 2.92 -0.27 -0.43
8 1 9 -1 1 2.23 -1.97 -0.47
9 1 10 -1 1 2.84 -0.73 -0.50
10 1 11 -1 1 4.24 0.73 0.56
11 1 12 -1 1 4.45 0.69 0.34
12 1 13 -1 1 3.60 -0.87 0.57
13 1 14 -1 1 2.25 -2.60 -0.44
14 1 15 -1 1 3.74 -0.92 0.53
15 1 16 -1 1 5.00 -0.51 0.11
16 1 17 -1 1 5.11 0.87 0.51
17 1 18 -1 1 3.18 -2.49 -0.52
18 1 19 -1 1 3.83 -1.09 -0.76
19 1 20 -1 1 3.80 -2.14 -0.74
20 1 21 -1 1 3.11 -2.84 -0.59
21 1 22 -1 1 5.27 0.04 0.33
22 1 23 -1 1 5.31 0.04 0.30
23 1 24 -1 1 4.50 -1.83 0.38
24 1 25 -1 1 3.85 -2.74 -0.61
25 1 26 -1 1 4.55 -1.79 0.40
26 1 27 -1 1 4.76 -2.39 -0.90
27 1 28 -1 1 4.37 -2.34 -0.99
28 1 29 -1 1 5.27 -1.62 0.46
29 1 30 -1 1 5.67 -0.91 -0.88
30 1 31 -1 1 4.86 -2.78 -0.90
31 1 32 -1 1 6.24 -1.32 0.12
32 1 33 -1 1 6.26 -1.34 0.09
33 1 34 -1 1 5.85 -2.03 -0.98
34 1 35 -1 1 5.37 -2.68 -0.74
35 1 36 -1 1 5.53 -2.81 -1.14
36 1 37 -1 1 7.53 0.07 0.15
37 1 38 -1 1 5.88 -3.06 -1.08
38 1 39 -1 1 5.58 -2.85 -0.75
39 1 40 -1 1 6.98 -1.70 -0.09
40 1 41 -1 1 7.07 -1.72 -0.14
41 1 42 -1 1 6.39 -2.91 -0.91
42 1 43 -1 1 7.32 -2.01 -0.07
43 1 44 -1 1 7.39 -1.99 -0.07
44 1 45 -1 1 6.18 -3.09 -0.75
45 1 46 -1 1 7.82 -1.77 0.18
46 1 47 -1 1 7.89 -1.79 0.16
47 1 48 -1 1 6.74 -3.15 -0.98
48 1 49 -1 1 8.19 -2.02 0.10
49 1 50 -1 1 8.20 -2.02 0.11
50 1 51 -1 1 7.28 -3.35 -0.95
51 1 52 -1 1 8.75 -2.25 0.10
MD -1.61 -0.28
MAD 1.70 0.49
RMSD 1.94 0.58