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BSR36 results

Density functional: MPWB1K

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 -4.38 -2.01 -2.23
2 c2h6 h2 ch4 5 -1 -4 9.50 -3.69 -1.83 -2.02
3 c2h6 h3 ch4 5 -1 -4 11.09 -4.92 -2.38 -2.70
4 c2h6 h4 ch4 5 -1 -4 8.85 -3.80 -1.83 -1.98
5 c2h6 h5 ch4 5 -1 -4 8.64 -3.22 -1.81 -1.95
6 c2h6 h6 ch4 6 -1 -5 10.81 -4.02 -2.22 -2.38
7 c2h6 h7 ch4 6 -1 -5 12.74 -5.40 -2.58 -2.85
8 c2h6 h8 ch4 6 -1 -5 11.70 -4.50 -2.23 -2.45
9 c2h6 h9 ch4 6 -1 -5 13.20 -5.75 -2.75 -3.08
10 c2h6 h10 ch4 6 -1 -5 11.07 -5.40 -2.44 -2.65
11 c2h6 h11 ch4 6 -1 -5 12.49 -6.34 -2.81 -3.14
12 c2h6 h12 ch4 6 -1 -5 12.35 -5.86 -2.40 -2.76
13 c2h6 h13 ch4 6 -1 -5 10.99 -4.61 -2.22 -2.39
14 c2h6 h14 ch4 6 -1 -5 9.83 -4.76 -2.25 -2.30
15 c2h6 h15 ch4 7 -1 -6 14.27 -7.74 -2.72 -3.29
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.26 -1.14 -0.64
17 c2h6 r2 ch4 6 -1 -6 10.56 -2.69 -1.70 -1.29
18 c2h6 r3 ch4 6 -1 -6 6.11 -2.46 -1.73 -1.23
19 c2h6 r4 ch4 7 -1 -7 14.67 -4.12 -2.40 -2.05
20 c2h6 r5 ch4 7 -1 -7 10.21 -4.33 -2.43 -2.05
21 c2h6 r6 ch4 7 -1 -7 9.78 -3.60 -2.24 -1.73
22 c2h6 r7 ch4 7 -1 -7 8.72 -3.85 -2.06 -1.62
23 c2h6 r8 ch4 7 -1 -7 10.10 -3.73 -2.18 -1.71
24 c2h6 r9 ch4 7 -1 -7 9.47 -3.65 -2.29 -1.77
25 c2h6 r10 ch4 11 -1 -12 18.55 -6.81 -3.63 -2.63
26 c2h6 r11 ch4 11 -1 -12 8.93 -7.78 -4.34 -2.95
27 c2h6 r12 ch4 11 -1 -12 14.56 -6.97 -4.16 -3.09
28 c2h6 r13 ch4 11 -1 -12 25.52 -6.96 -3.96 -3.07
29 c2h6 r14 ch4 11 -1 -12 22.86 -6.95 -3.62 -2.67
30 c2h6 r15 ch4 13 -1 -14 27.25 -9.01 -4.66 -3.77
31 c2h6 r16 ch4 12 -1 -12 24.96 -8.25 -4.31 -4.04
32 c2h6 c1 ch4 12 -1 -14 26.82 -5.15 -2.95 -0.98
33 c2h6 c2 ch4 14 -1 -16 38.34 -9.95 -5.48 -3.64
34 c2h6 c3 ch4 14 -1 -16 31.09 -9.56 -4.93 -2.86
35 c2h6 c4 ch4 16 -1 -18 49.82 -13.04 -6.22 -4.47
36 c2h6 c5 ch4 18 -1 -22 45.46 -10.12 -6.39 -2.63
MD -5.68 -2.98 -2.47
MAD 5.68 2.98 2.47
RMSD 6.20 3.25 2.61