back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to BSR36 main page   back to mPWPW91 main page

BSR36 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.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 c2h6 h1 ch4 5 -1 -4 9.54 -6.61 -1.87 -1.28
2 c2h6 h2 ch4 5 -1 -4 9.50 -5.12 -1.48 -1.12
3 c2h6 h3 ch4 5 -1 -4 11.09 -7.27 -2.21 -1.65
4 c2h6 h4 ch4 5 -1 -4 8.85 -5.48 -1.59 -1.08
5 c2h6 h5 ch4 5 -1 -4 8.64 -3.76 -1.03 -0.82
6 c2h6 h6 ch4 6 -1 -5 10.81 -4.73 -1.27 -1.00
7 c2h6 h7 ch4 6 -1 -5 12.74 -7.62 -2.07 -1.51
8 c2h6 h8 ch4 6 -1 -5 11.70 -6.17 -1.76 -1.35
9 c2h6 h9 ch4 6 -1 -5 13.20 -8.39 -2.47 -1.85
10 c2h6 h10 ch4 6 -1 -5 11.07 -8.06 -2.19 -1.41
11 c2h6 h11 ch4 6 -1 -5 12.49 -10.08 -3.05 -2.08
12 c2h6 h12 ch4 6 -1 -5 12.35 -9.46 -2.59 -1.84
13 c2h6 h13 ch4 6 -1 -5 10.99 -6.48 -1.80 -1.23
14 c2h6 h14 ch4 6 -1 -5 9.83 -6.65 -1.67 -0.96
15 c2h6 h15 ch4 7 -1 -6 14.27 -14.12 -4.12 -2.95
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.78 -1.49 -0.45
17 c2h6 r2 ch4 6 -1 -6 10.56 -4.08 -2.06 -0.80
18 c2h6 r3 ch4 6 -1 -6 6.11 -3.41 -1.91 -0.70
19 c2h6 r4 ch4 7 -1 -7 14.67 -6.01 -2.57 -1.18
20 c2h6 r5 ch4 7 -1 -7 10.21 -6.80 -2.94 -1.39
21 c2h6 r6 ch4 7 -1 -7 9.78 -5.05 -2.31 -0.91
22 c2h6 r7 ch4 7 -1 -7 8.72 -6.28 -2.64 -1.11
23 c2h6 r8 ch4 7 -1 -7 10.10 -5.47 -2.33 -0.93
24 c2h6 r9 ch4 7 -1 -7 9.47 -5.09 -2.33 -0.92
25 c2h6 r10 ch4 11 -1 -12 18.55 -11.09 -4.70 -1.73
26 c2h6 r11 ch4 11 -1 -12 8.93 -11.17 -4.05 -0.43
27 c2h6 r12 ch4 11 -1 -12 14.56 -9.43 -3.76 -1.09
28 c2h6 r13 ch4 11 -1 -12 25.52 -10.55 -4.59 -1.89
29 c2h6 r14 ch4 11 -1 -12 22.86 -11.24 -4.57 -1.62
30 c2h6 r15 ch4 13 -1 -14 27.25 -13.73 -5.18 -2.11
31 c2h6 r16 ch4 12 -1 -12 24.96 -11.61 -3.99 -2.22
32 c2h6 c1 ch4 12 -1 -14 26.82 -11.16 -6.51 -1.69
33 c2h6 c2 ch4 14 -1 -16 38.34 -17.29 -8.28 -3.05
34 c2h6 c3 ch4 14 -1 -16 31.09 -18.07 -8.62 -2.78
35 c2h6 c4 ch4 16 -1 -18 49.82 -22.90 -9.39 -3.75
36 c2h6 c5 ch4 18 -1 -22 45.46 -19.09 -11.34 -2.83
MD -8.92 -3.52 -1.55
MAD 8.92 3.52 1.55
RMSD 10.09 4.28 1.73