back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to W4-11 main page   back to BP86 main page

W4-11 results

Density functional: BP86

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 h2 h -1 2 109.493 2.34 2.34 2.41
2 alh3 al h -1 1 3 213.169 -0.20 0.12 0.92
3 alh al h -1 1 1 73.570 -1.21 -1.21 -0.71
4 sih4 si h -1 1 4 324.945 0.62 1.33 2.34
5 bh3 b h -1 1 3 281.287 4.91 5.08 5.65
6 bh b h -1 1 1 84.995 -1.19 -1.19 -0.92
7 ch2-trip c h -1 1 2 190.745 8.14 8.18 8.57
8 sih si h -1 1 1 73.921 1.16 1.16 1.61
9 si2h6 si h -1 2 6 535.885 0.12 2.20 5.65
10 ch3 c h -1 1 3 307.870 8.84 8.92 9.55
11 ch4 c h -1 1 4 420.420 8.36 8.47 9.34
12 b2h6 b h -1 2 6 607.023 12.85 14.20 16.04
13 sih3f si h f -1 1 3 1 382.753 -1.46 -0.28 0.40
14 ph3 p h -1 1 3 242.267 5.31 5.47 6.59
15 c2h6 c h -1 2 6 713.080 13.72 15.04 16.57
16 propane c h -1 3 8 1007.909 18.18 21.37 23.56
17 ch2-sing c h -1 1 2 181.456 1.79 1.81 2.23
18 ch c h -1 1 1 84.221 2.70 2.70 2.92
19 h2s h s -1 2 1 183.913 2.79 2.83 3.54
20 hs h s -1 1 1 87.731 2.71 2.71 3.06
21 c2h5f c h f -1 2 5 1 721.502 15.66 17.57 18.70
22 ch3nh2 c n h -1 1 1 5 582.301 16.24 17.17 18.51
23 ch3f c f h -1 1 1 3 422.959 10.46 11.02 11.54
24 propene c h -1 3 6 861.578 18.02 19.94 22.40
25 nh3 n h -1 1 3 298.018 9.97 10.00 10.59
26 ethanol c o h -1 2 1 6 811.241 17.15 19.45 20.89
27 ch3nh c n h -1 1 1 4 474.629 18.33 18.89 20.20
28 c2h4 c h -1 2 4 564.095 12.27 12.88 14.36
29 methanol c o h -1 1 1 4 513.501 12.34 13.10 13.95
30 hcl h cl -1 1 1 107.499 0.99 0.99 1.28
31 nh2 n h -1 1 2 182.591 10.09 10.10 10.47
32 nh n h -1 1 1 83.096 7.53 7.53 7.69
33 ch2nh2 c n h -1 1 1 4 482.276 19.26 19.87 21.16
34 bhf2 b h f -1 1 1 2 410.973 5.53 6.18 6.47
35 h2o h o -1 2 1 232.974 5.10 5.10 5.38
36 hf h f -1 1 1 141.640 2.32 2.32 2.41
37 ch2ch c h -1 2 3 446.081 14.35 14.71 16.00
38 oh o h -1 1 1 107.208 4.59 4.59 4.72
39 propyne c h -1 3 4 705.605 15.96 16.88 19.09
40 acetaldehyde c o h -1 2 1 4 677.864 18.23 19.63 21.12
41 allene c h -1 3 4 704.100 20.43 21.32 23.67
42 sif4 si f -1 1 4 577.780 -11.02 -9.55 -8.62
43 bf3 b f -1 1 3 470.973 4.11 4.56 5.20
44 c2h3f c f h -1 2 1 3 573.892 16.05 17.03 18.29
45 oxirane c o h -1 2 1 4 651.526 19.27 20.52 21.92
46 ch2f2 c f h -1 1 2 2 437.668 12.34 13.12 13.58
47 alf3 al f -1 1 3 430.967 -7.43 -6.75 -5.97
48 bef2 be f -1 1 2 309.099 3.70 3.94 4.36
49 ch2c c h -1 2 2 359.934 9.64 9.77 11.00
50 n2h4 h n -1 4 2 438.281 19.88 20.48 21.62
51 ch2nh c n h -1 1 1 3 439.441 14.94 15.27 16.46
52 alf al f -1 1 1 163.780 -2.01 -2.01 -1.46
53 acetic c o h -1 2 2 4 804.017 22.44 24.60 26.25
54 c2h2 c h -1 2 2 405.525 8.72 8.94 9.94
55 h2co h c o -1 2 1 1 374.658 11.79 12.05 12.75
56 h2cn h c n -1 2 1 1 343.749 16.02 16.15 17.16
57 bf b f -1 1 1 182.517 1.89 1.89 2.22
58 becl2 be cl -1 1 2 225.274 0.56 1.22 3.14
59 t-hcoh c o h -1 1 1 2 322.477 10.75 10.95 11.68
60 alcl3 al cl -1 1 3 312.651 -12.00 -9.99 -6.11
61 c-hcoh c o h -1 1 1 2 317.647 11.23 11.38 12.17
62 alcl al cl -1 1 1 122.618 -3.67 -3.65 -1.86
63 ketene c o h -1 2 1 2 533.462 20.82 21.38 22.79
64 sif si f -1 1 1 142.710 1.94 1.95 2.46
65 formic c o h -1 1 2 2 501.899 17.67 18.36 19.30
66 hcnh c n h -1 1 1 2 336.249 17.76 17.92 18.88
67 glyoxal c o h -1 2 2 2 635.101 21.52 22.97 24.42
68 hcof c o f h -1 1 1 1 1 403.743 15.58 15.99 16.67
69 nh2cl n cl h -1 1 1 2 248.059 11.62 11.89 13.12
70 cf4 c f -1 1 4 478.760 13.61 14.24 15.21
71 hccf c f h -1 2 1 1 398.472 14.40 14.75 15.74
72 hcn h c n -1 1 1 1 313.418 9.91 10.01 10.69
73 hnc h c n -1 1 1 1 298.203 10.40 10.48 11.26
74 cch c h -1 2 1 266.163 7.96 8.06 8.92
75 hco h c o -1 1 1 1 279.422 13.77 13.90 14.41
76 co c o -1 1 1 259.727 4.64 4.64 5.03
77 oxirene c o h -1 2 1 2 456.072 19.00 19.73 20.86
78 f2co c o f -1 1 1 2 420.636 17.77 18.13 19.01
79 hocn c o n h -1 1 1 1 1 410.066 17.88 18.31 19.27
80 hooh h o -1 2 2 269.089 14.55 14.79 15.25
81 t-n2h2 h n -1 2 2 296.534 17.66 17.81 18.69
82 hnco c o n h -1 1 1 1 1 434.737 23.29 23.65 24.71
83 c-n2h2 h n -1 2 2 291.135 18.18 18.27 19.21
84 cf2 c f -1 1 2 258.782 11.85 11.92 12.46
85 co2 c o -1 1 2 390.141 17.65 17.78 18.54
86 fccf c f -1 2 2 386.087 19.53 20.02 20.98
87 dioxirane c o h -1 1 2 2 410.029 20.75 21.34 22.20
88 cf c f -1 1 1 132.721 9.54 9.54 9.82
89 ssh s h -1 2 1 165.128 7.69 7.92 9.90
90 hocl h o cl -1 1 1 1 166.229 8.65 8.74 9.52
91 nccn n c -1 2 2 502.037 23.10 23.59 25.41
92 n2 n -1 2 228.485 9.24 9.24 9.64
93 n2h n h -1 2 1 224.864 19.55 19.58 20.24
94 ocs o c s -1 1 1 1 335.747 15.73 15.92 17.49
95 sio si o -1 1 1 193.052 1.40 1.41 2.14
96 clcn cl c n -1 1 1 1 285.447 12.79 13.17 14.61
97 hoo h o -1 1 2 175.533 18.34 18.40 18.79
98 hcno c o n h -1 1 1 1 1 364.971 29.13 29.45 30.53
99 honc c o n h -1 1 1 1 1 350.149 20.58 21.08 22.08
100 hno h n o -1 1 1 1 205.890 14.99 15.05 15.56
101 hof h o f -1 1 1 1 158.653 13.44 13.53 13.80
102 c-hono h n o -1 1 1 2 312.219 26.96 27.21 28.10
103 t-hono h n o -1 1 1 2 312.649 27.29 27.58 28.40
104 cs2 c s -1 1 2 280.778 12.86 13.16 15.99
105 hnnn h n -1 1 3 331.785 33.91 34.24 35.43
106 cs c s -1 1 1 172.218 2.95 2.95 4.01
107 cn c n -1 1 1 181.350 10.76 10.76 11.28
108 so3 s o -1 1 3 346.943 17.92 18.46 20.37
109 ccl2 c cl -1 1 2 177.357 10.00 10.23 12.63
110 bn3pi b n -1 1 1 105.815 -22.22 -22.21 -21.60
111 so2 s o -1 1 2 260.621 13.04 13.23 14.46
112 no n o -1 1 1 152.745 14.50 14.50 14.81
113 so s o -1 1 1 126.465 11.53 11.54 12.14
114 n2o n o -1 2 1 270.849 30.28 30.44 31.23
115 c-hooo h o -1 1 3 233.089 33.40 33.74 34.36
116 s2 s -1 2 104.251 7.77 7.78 9.35
117 p4 p -1 4 290.578 7.15 7.22 17.30
118 cl2 cl -1 2 59.750 3.21 3.22 4.41
119 o2 o -1 2 120.824 18.53 18.53 18.77
120 f2 f -1 2 39.042 11.70 11.70 11.84
121 t-hooo h o -1 1 3 233.297 34.22 34.59 35.15
122 s2o s o -1 2 1 208.781 12.88 13.16 15.56
123 p2 p -1 2 117.593 1.87 1.88 3.89
124 clf cl f -1 1 1 62.800 7.21 7.21 7.60
125 no2 n o -1 1 2 227.882 32.98 33.06 33.79
126 clo cl o -1 1 1 65.447 12.73 12.73 13.26
127 s3 s -1 3 168.364 10.24 10.68 14.65
128 cl2o cl o -1 2 1 101.457 12.79 13.02 14.85
129 s4-c2v s -1 4 234.348 15.19 16.23 23.83
130 of o f -1 1 1 53.075 16.14 16.14 16.32
131 c2 c -1 2 147.023 -9.04 -9.04 -8.34
132 oclo o cl -1 2 1 128.120 25.87 26.07 27.15
133 f2o f o -1 2 1 93.780 24.78 24.91 25.24
134 b2 b -1 2 67.459 5.63 5.64 6.67
135 fo2 f o -1 1 2 134.721 33.76 33.97 34.33
136 cloo cl o -1 1 2 126.385 28.85 29.20 30.02
137 foof f o -1 2 2 152.369 45.45 45.93 46.40
138 o3 o -1 3 147.428 29.50 29.58 30.16
139 bn b n -1 1 1 105.239 2.03 2.03 2.65
140 be2 be -1 2 2.669 5.41 5.62 7.74
MD 12.12 12.52 13.62
MAD 13.14 13.46 14.42
RMSD 15.74 16.10 17.02