back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to W4-11 main page   back to B1P86 main page

W4-11 results

Density functional: B1P86

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 1.78 1.78 1.82
2 alh3 al h -1 1 3 213.169 1.75 1.97 2.43
3 alh al h -1 1 1 73.570 -1.28 -1.28 -0.99
4 sih4 si h -1 1 4 324.945 3.05 3.52 4.13
5 bh3 b h -1 1 3 281.287 6.07 6.18 6.54
6 bh b h -1 1 1 84.995 -1.55 -1.55 -1.38
7 ch2-trip c h -1 1 2 190.745 7.55 7.58 7.83
8 sih si h -1 1 1 73.921 0.94 0.94 1.20
9 si2h6 si h -1 2 6 535.885 4.40 5.81 7.82
10 ch3 c h -1 1 3 307.870 7.86 7.91 8.32
11 ch4 c h -1 1 4 420.420 6.88 6.95 7.51
12 b2h6 b h -1 2 6 607.023 13.93 14.85 15.99
13 sih3f si h f -1 1 3 1 382.753 -3.10 -2.32 -1.95
14 ph3 p h -1 1 3 242.267 4.31 4.41 5.11
15 c2h6 c h -1 2 6 713.080 11.14 12.03 13.01
16 propane c h -1 3 8 1007.909 14.51 16.70 18.09
17 ch2-sing c h -1 1 2 181.456 -0.14 -0.13 0.14
18 ch c h -1 1 1 84.221 1.32 1.32 1.46
19 h2s h s -1 2 1 183.913 1.19 1.21 1.66
20 hs h s -1 1 1 87.731 1.76 1.76 1.98
21 c2h5f c h f -1 2 5 1 721.502 7.61 8.92 9.60
22 ch3nh2 c n h -1 1 1 5 582.301 9.02 9.64 10.50
23 ch3f c f h -1 1 1 3 422.959 3.68 4.05 4.38
24 propene c h -1 3 6 861.578 10.95 12.29 13.83
25 nh3 n h -1 1 3 298.018 4.14 4.16 4.54
26 ethanol c o h -1 2 1 6 811.241 7.82 9.40 10.29
27 ch3nh c n h -1 1 1 4 474.629 11.14 11.51 12.35
28 c2h4 c h -1 2 4 564.095 6.54 6.96 7.89
29 methanol c o h -1 1 1 4 513.501 4.15 4.66 5.20
30 hcl h cl -1 1 1 107.499 -0.16 -0.16 0.03
31 nh2 n h -1 1 2 182.591 5.39 5.39 5.63
32 nh n h -1 1 1 83.096 4.66 4.66 4.77
33 ch2nh2 c n h -1 1 1 4 482.276 11.07 11.48 12.31
34 bhf2 b h f -1 1 1 2 410.973 -3.21 -2.78 -2.62
35 h2o h o -1 2 1 232.974 -1.32 -1.32 -1.13
36 hf h f -1 1 1 141.640 -2.40 -2.40 -2.34
37 ch2ch c h -1 2 3 446.081 8.00 8.25 9.05
38 oh o h -1 1 1 107.208 0.81 0.81 0.89
39 propyne c h -1 3 4 705.605 5.94 6.59 7.98
40 acetaldehyde c o h -1 2 1 4 677.864 4.99 5.95 6.86
41 allene c h -1 3 4 704.100 9.06 9.70 11.17
42 sif4 si f -1 1 4 577.780 -23.93 -22.96 -22.45
43 bf3 b f -1 1 3 470.973 -8.31 -8.01 -7.62
44 c2h3f c f h -1 2 1 3 573.892 4.25 4.92 5.70
45 oxirane c o h -1 2 1 4 651.526 6.59 7.42 8.29
46 ch2f2 c f h -1 1 2 2 437.668 0.40 0.92 1.20
47 alf3 al f -1 1 3 430.967 -19.36 -18.90 -18.47
48 bef2 be f -1 1 2 309.099 -6.38 -6.22 -5.97
49 ch2c c h -1 2 2 359.934 1.95 2.03 2.81
50 n2h4 h n -1 4 2 438.281 7.47 7.87 8.61
51 ch2nh c n h -1 1 1 3 439.441 4.09 4.31 5.07
52 alf al f -1 1 1 163.780 -7.53 -7.53 -7.22
53 acetic c o h -1 2 2 4 804.017 2.71 4.22 5.20
54 c2h2 c h -1 2 2 405.525 0.09 0.24 0.86
55 h2co h c o -1 2 1 1 374.658 -0.06 0.12 0.56
56 h2cn h c n -1 2 1 1 343.749 5.44 5.52 6.16
57 bf b f -1 1 1 182.517 -4.25 -4.25 -4.05
58 becl2 be cl -1 1 2 225.274 -0.53 -0.09 1.04
59 t-hcoh c o h -1 1 1 2 322.477 -0.26 -0.13 0.34
60 alcl3 al cl -1 1 3 312.651 -11.39 -10.06 -7.86
61 c-hcoh c o h -1 1 1 2 317.647 -0.18 -0.07 0.42
62 alcl al cl -1 1 1 122.618 -4.81 -4.79 -3.82
63 ketene c o h -1 2 1 2 533.462 3.59 4.00 4.85
64 sif si f -1 1 1 142.710 -4.11 -4.11 -3.81
65 formic c o h -1 1 2 2 501.899 -1.31 -0.85 -0.26
66 hcnh c n h -1 1 1 2 336.249 5.25 5.36 5.97
67 glyoxal c o h -1 2 2 2 635.101 -2.56 -1.58 -0.70
68 hcof c o f h -1 1 1 1 1 403.743 -2.30 -2.03 -1.61
69 nh2cl n cl h -1 1 1 2 248.059 2.44 2.62 3.38
70 cf4 c f -1 1 4 478.760 -6.77 -6.35 -5.74
71 hccf c f h -1 2 1 1 398.472 -0.54 -0.30 0.30
72 hcn h c n -1 1 1 1 313.418 -3.37 -3.30 -2.88
73 hnc h c n -1 1 1 1 298.203 -1.53 -1.48 -0.99
74 cch c h -1 2 1 266.163 -0.89 -0.82 -0.29
75 hco h c o -1 1 1 1 279.422 0.67 0.75 1.07
76 co c o -1 1 1 259.727 -7.30 -7.30 -7.06
77 oxirene c o h -1 2 1 2 456.072 0.33 0.83 1.51
78 f2co c o f -1 1 1 2 420.636 -4.46 -4.22 -3.67
79 hocn c o n h -1 1 1 1 1 410.066 -2.91 -2.63 -2.03
80 hooh h o -1 2 2 269.089 -2.76 -2.61 -2.31
81 t-n2h2 h n -1 2 2 296.534 1.13 1.23 1.79
82 hnco c o n h -1 1 1 1 1 434.737 1.25 1.51 2.16
83 c-n2h2 h n -1 2 2 291.135 1.17 1.23 1.83
84 cf2 c f -1 1 2 258.782 -3.98 -3.92 -3.59
85 co2 c o -1 1 2 390.141 -4.47 -4.39 -3.92
86 fccf c f -1 2 2 386.087 -1.64 -1.31 -0.73
87 dioxirane c o h -1 1 2 2 410.029 -2.04 -1.64 -1.11
88 cf c f -1 1 1 132.721 0.36 0.36 0.54
89 ssh s h -1 2 1 165.128 1.65 1.80 2.94
90 hocl h o cl -1 1 1 1 166.229 -2.55 -2.49 -2.01
91 nccn n c -1 2 2 502.037 -6.22 -5.88 -4.76
92 n2 n -1 2 228.485 -6.92 -6.92 -6.67
93 n2h n h -1 2 1 224.864 2.74 2.76 3.18
94 ocs o c s -1 1 1 1 335.747 -2.93 -2.81 -1.87
95 sio si o -1 1 1 193.052 -10.77 -10.77 -10.34
96 clcn cl c n -1 1 1 1 285.447 -3.85 -3.60 -2.75
97 hoo h o -1 1 2 175.533 0.68 0.72 0.97
98 hcno c o n h -1 1 1 1 1 364.971 1.65 1.87 2.54
99 honc c o n h -1 1 1 1 1 350.149 -1.57 -1.24 -0.61
100 hno h n o -1 1 1 1 205.890 -3.66 -3.62 -3.30
101 hof h o f -1 1 1 1 158.653 -3.69 -3.63 -3.46
102 c-hono h n o -1 1 1 2 312.219 -3.18 -3.02 -2.46
103 t-hono h n o -1 1 1 2 312.649 -3.40 -3.20 -2.68
104 cs2 c s -1 1 2 280.778 -2.42 -2.22 -0.57
105 hnnn h n -1 1 3 331.785 3.13 3.34 4.10
106 cs c s -1 1 1 172.218 -7.17 -7.17 -6.55
107 cn c n -1 1 1 181.350 -6.30 -6.30 -5.98
108 so3 s o -1 1 3 346.943 -13.22 -12.86 -11.72
109 ccl2 c cl -1 1 2 177.357 -1.85 -1.69 -0.29
110 bn3pi b n -1 1 1 105.815 3.14 3.14 3.52
111 so2 s o -1 1 2 260.621 -11.46 -11.33 -10.60
112 no n o -1 1 1 152.745 -2.66 -2.66 -2.46
113 so s o -1 1 1 126.465 -1.33 -1.33 -0.97
114 n2o n o -1 2 1 270.849 -1.83 -1.73 -1.23
115 c-hooo h o -1 1 3 233.089 -2.29 -2.07 -1.68
116 s2 s -1 2 104.251 0.55 0.55 1.44
117 p4 p -1 4 290.578 -4.54 -4.50 1.09
118 cl2 cl -1 2 59.750 -1.94 -1.93 -1.25
119 o2 o -1 2 120.824 0.52 0.52 0.67
120 f2 f -1 2 39.042 -5.76 -5.75 -5.67
121 t-hooo h o -1 1 3 233.297 -3.28 -3.02 -2.67
122 s2o s o -1 2 1 208.781 -8.70 -8.52 -7.14
123 p2 p -1 2 117.593 -6.84 -6.83 -5.72
124 clf cl f -1 1 1 62.800 -3.06 -3.06 -2.82
125 no2 n o -1 1 2 227.882 -0.18 -0.13 0.33
126 clo cl o -1 1 1 65.447 -0.17 -0.17 0.15
127 s3 s -1 3 168.364 -6.56 -6.27 -4.01
128 cl2o cl o -1 2 1 101.457 -4.88 -4.73 -3.64
129 s4-c2v s -1 4 234.348 -10.15 -9.47 -5.13
130 of o f -1 1 1 53.075 -0.61 -0.60 -0.49
131 c2 c -1 2 147.023 -30.70 -30.70 -30.28
132 oclo o cl -1 2 1 128.120 -2.61 -2.47 -1.82
133 f2o f o -1 2 1 93.780 -5.28 -5.20 -4.98
134 b2 b -1 2 67.459 -4.63 -4.62 -4.03
135 fo2 f o -1 1 2 134.721 -4.82 -4.68 -4.45
136 cloo cl o -1 1 2 126.385 -2.70 -2.46 -1.97
137 foof f o -1 2 2 152.369 -7.36 -7.04 -6.75
138 o3 o -1 3 147.428 -13.86 -13.82 -13.45
139 bn b n -1 1 1 105.239 -19.77 -19.77 -19.39
140 be2 be -1 2 2.669 2.62 2.76 3.97
MD -0.94 -0.67 0.00
MAD 4.79 4.85 4.81
RMSD 6.69 6.77 6.79