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BSR36 results

Density functional: PW91P86

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)
1 c2h6 h1 ch4 5 -1 -4 9.54 -3.47 -1.67
2 c2h6 h2 ch4 5 -1 -4 9.50 -2.67 -1.28
3 c2h6 h3 ch4 5 -1 -4 11.09 -3.91 -1.96
4 c2h6 h4 ch4 5 -1 -4 8.85 -2.81 -1.34
5 c2h6 h5 ch4 5 -1 -4 8.64 -1.97 -0.93
6 c2h6 h6 ch4 6 -1 -5 10.81 -2.49 -1.17
7 c2h6 h7 ch4 6 -1 -5 12.74 -3.99 -1.89
8 c2h6 h8 ch4 6 -1 -5 11.70 -3.26 -1.59
9 c2h6 h9 ch4 6 -1 -5 13.20 -4.55 -2.29
10 c2h6 h10 ch4 6 -1 -5 11.07 -4.24 -2.02
11 c2h6 h11 ch4 6 -1 -5 12.49 -5.44 -2.75
12 c2h6 h12 ch4 6 -1 -5 12.35 -5.13 -2.51
13 c2h6 h13 ch4 6 -1 -5 10.99 -3.36 -1.59
14 c2h6 h14 ch4 6 -1 -5 9.83 -3.37 -1.54
15 c2h6 h15 ch4 7 -1 -6 14.27 -7.84 -4.01
16 c2h6 r1 ch4 5 -1 -5 2.24 -2.47 -2.42
17 c2h6 r2 ch4 6 -1 -6 10.56 -3.55 -2.84
18 c2h6 r3 ch4 6 -1 -6 6.11 -3.38 -2.87
19 c2h6 r4 ch4 7 -1 -7 14.67 -4.60 -3.35
20 c2h6 r5 ch4 7 -1 -7 10.21 -5.39 -3.98
21 c2h6 r6 ch4 7 -1 -7 9.78 -4.27 -3.31
22 c2h6 r7 ch4 7 -1 -7 8.72 -5.08 -3.76
23 c2h6 r8 ch4 7 -1 -7 10.10 -4.48 -3.36
24 c2h6 r9 ch4 7 -1 -7 9.47 -4.30 -3.34
25 c2h6 r10 ch4 11 -1 -12 18.55 -9.36 -7.07
26 c2h6 r11 ch4 11 -1 -12 8.93 -8.52 -6.05
27 c2h6 r12 ch4 11 -1 -12 14.56 -7.86 -5.88
28 c2h6 r13 ch4 11 -1 -12 25.52 -8.70 -6.56
29 c2h6 r14 ch4 11 -1 -12 22.86 -9.21 -6.82
30 c2h6 r15 ch4 13 -1 -14 27.25 -10.45 -7.36
31 c2h6 r16 ch4 12 -1 -12 24.96 -7.76 -4.91
32 c2h6 c1 ch4 12 -1 -14 26.82 -11.41 -9.86
33 c2h6 c2 ch4 14 -1 -16 38.34 -15.02 -11.82
34 c2h6 c3 ch4 14 -1 -16 31.09 -15.55 -12.21
35 c2h6 c4 ch4 16 -1 -18 49.82 -18.17 -13.27
36 c2h6 c5 ch4 18 -1 -22 45.46 -19.99 -17.46
MD -6.61 -4.64
MAD 6.61 4.64
RMSD 7.99 6.04