back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to BSR36 main page   back to B2PLYP main page

BSR36 results

Density functional: B2PLYP

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 -4.06 -1.57 -1.41
2 c2h6 h2 ch4 5 -1 -4 9.50 -3.18 -1.26 -1.18
3 c2h6 h3 ch4 5 -1 -4 11.09 -4.49 -1.84 -1.72
4 c2h6 h4 ch4 5 -1 -4 8.85 -3.42 -1.37 -1.23
5 c2h6 h5 ch4 5 -1 -4 8.64 -2.77 -1.33 -1.30
6 c2h6 h6 ch4 6 -1 -5 10.81 -3.46 -1.62 -1.58
7 c2h6 h7 ch4 6 -1 -5 12.74 -4.88 -1.96 -1.83
8 c2h6 h8 ch4 6 -1 -5 11.70 -3.84 -1.52 -1.43
9 c2h6 h9 ch4 6 -1 -5 13.20 -5.18 -2.06 -1.93
10 c2h6 h10 ch4 6 -1 -5 11.07 -5.02 -1.93 -1.71
11 c2h6 h11 ch4 6 -1 -5 12.49 -6.17 -2.48 -2.21
12 c2h6 h12 ch4 6 -1 -5 12.35 -5.87 -2.26 -2.09
13 c2h6 h13 ch4 6 -1 -5 10.99 -4.10 -1.63 -1.47
14 c2h6 h14 ch4 6 -1 -5 9.83 -4.40 -1.77 -1.54
15 c2h6 h15 ch4 7 -1 -6 14.27 -8.54 -3.30 -3.03
16 c2h6 r1 ch4 5 -1 -5 2.24 -2.05 -1.89 -1.38
17 c2h6 r2 ch4 6 -1 -6 10.56 -3.01 -1.95 -1.38
18 c2h6 r3 ch4 6 -1 -6 6.11 -3.05 -2.25 -1.68
19 c2h6 r4 ch4 7 -1 -7 14.67 -4.22 -2.40 -1.81
20 c2h6 r5 ch4 7 -1 -7 10.21 -4.89 -2.86 -2.20
21 c2h6 r6 ch4 7 -1 -7 9.78 -3.89 -2.44 -1.80
22 c2h6 r7 ch4 7 -1 -7 8.72 -4.65 -2.73 -2.06
23 c2h6 r8 ch4 7 -1 -7 10.10 -4.15 -2.49 -1.87
24 c2h6 r9 ch4 7 -1 -7 9.47 -3.90 -2.43 -1.79
25 c2h6 r10 ch4 11 -1 -12 18.55 -7.97 -4.59 -3.26
26 c2h6 r11 ch4 11 -1 -12 8.93 -8.11 -4.35 -2.68
27 c2h6 r12 ch4 11 -1 -12 14.56 -7.07 -4.07 -2.83
28 c2h6 r13 ch4 11 -1 -12 25.52 -7.31 -4.15 -2.95
29 c2h6 r14 ch4 11 -1 -12 22.86 -7.82 -4.29 -2.98
30 c2h6 r15 ch4 13 -1 -14 27.25 -9.51 -4.97 -3.64
31 c2h6 r16 ch4 12 -1 -12 24.96 -7.76 -3.71 -3.02
32 c2h6 c1 ch4 12 -1 -14 26.82 -8.43 -5.98 -3.71
33 c2h6 c2 ch4 14 -1 -16 38.34 -11.65 -6.89 -4.52
34 c2h6 c3 ch4 14 -1 -16 31.09 -12.49 -7.50 -4.85
35 c2h6 c4 ch4 16 -1 -18 49.82 -14.96 -7.80 -5.34
36 c2h6 c5 ch4 18 -1 -22 45.46 -13.73 -9.61 -5.55
MD -6.11 -3.26 -2.42
MAD 6.11 3.26 2.42
RMSD 6.88 3.84 2.68