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W4-11 results

Density functional: OPBE

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 -1.97 -1.97 -1.56
2 alh3 al h -1 1 3 213.169 -9.99 -9.42 -6.56
3 alh al h -1 1 1 73.570 -5.42 -5.40 -3.87
4 sih4 si h -1 1 4 324.945 -11.85 -9.97 -5.68
5 bh3 b h -1 1 3 281.287 -5.35 -4.37 -2.09
6 bh b h -1 1 1 84.995 -5.05 -5.04 -3.92
7 ch2-trip c h -1 1 2 190.745 5.38 5.67 7.42
8 sih si h -1 1 1 73.921 -2.90 -2.89 -1.37
9 si2h6 si h -1 2 6 535.885 -17.01 -12.10 -2.38
10 ch3 c h -1 1 3 307.870 1.54 2.18 4.99
11 ch4 c h -1 1 4 420.420 -0.49 0.46 4.41
12 b2h6 b h -1 2 6 607.023 -4.38 1.32 8.33
13 sih3f si h f -1 1 3 1 382.753 -15.12 -12.71 -8.73
14 ph3 p h -1 1 3 242.267 -4.83 -3.86 0.25
15 c2h6 c h -1 2 6 713.080 0.95 5.63 13.18
16 propane c h -1 3 8 1007.909 1.00 10.46 21.93
17 ch2-sing c h -1 1 2 181.456 -5.14 -5.01 -3.07
18 ch c h -1 1 1 84.221 -1.78 -1.78 -0.76
19 h2s h s -1 2 1 183.913 -0.60 -0.33 2.42
20 hs h s -1 1 1 87.731 0.26 0.27 1.62
21 c2h5f c h f -1 2 5 1 721.502 2.83 9.09 15.55
22 ch3nh2 c n h -1 1 1 5 582.301 -0.66 2.90 9.49
23 ch3f c f h -1 1 1 3 422.959 1.98 4.60 7.18
24 propene c h -1 3 6 861.578 3.83 10.00 20.62
25 nh3 n h -1 1 3 298.018 -2.31 -2.07 0.91
26 ethanol c o h -1 2 1 6 811.241 0.88 8.23 16.13
27 ch3nh c n h -1 1 1 4 474.629 2.80 5.46 11.20
28 c2h4 c h -1 2 4 564.095 2.12 4.60 10.88
29 methanol c o h -1 1 1 4 513.501 0.56 3.84 7.95
30 hcl h cl -1 1 1 107.499 0.86 0.87 2.09
31 nh2 n h -1 1 2 182.591 -0.91 -0.83 1.03
32 nh n h -1 1 1 83.096 0.63 0.63 1.46
33 ch2nh2 c n h -1 1 1 4 482.276 3.70 6.13 12.05
34 bhf2 b h f -1 1 1 2 410.973 -4.84 -2.76 -1.03
35 h2o h o -1 2 1 232.974 -1.17 -1.12 0.36
36 hf h f -1 1 1 141.640 0.36 0.36 0.84
37 ch2ch c h -1 2 3 446.081 6.58 8.18 13.33
38 oh o h -1 1 1 107.208 -0.39 -0.39 0.25
39 propyne c h -1 3 4 705.605 5.45 8.65 17.08
40 acetaldehyde c o h -1 2 1 4 677.864 7.04 11.70 18.66
41 allene c h -1 3 4 704.100 9.88 12.82 21.81
42 sif4 si f -1 1 4 577.780 -26.22 -22.71 -18.54
43 bf3 b f -1 1 3 470.973 -5.65 -3.79 -1.42
44 c2h3f c f h -1 2 1 3 573.892 6.93 10.33 16.00
45 oxirane c o h -1 2 1 4 651.526 12.21 17.29 23.26
46 ch2f2 c f h -1 1 2 2 437.668 5.26 8.82 10.89
47 alf3 al f -1 1 3 430.967 -18.62 -17.42 -14.59
48 bef2 be f -1 1 2 309.099 -8.10 -7.65 -5.81
49 ch2c c h -1 2 2 359.934 2.18 3.17 7.81
50 n2h4 h n -1 4 2 438.281 -0.81 1.58 7.27
51 ch2nh c n h -1 1 1 3 439.441 1.56 3.15 8.27
52 alf al f -1 1 1 163.780 -8.47 -8.44 -6.97
53 acetic c o h -1 2 2 4 804.017 9.08 15.36 23.80
54 c2h2 c h -1 2 2 405.525 1.59 2.62 6.38
55 h2co h c o -1 2 1 1 374.658 4.58 6.09 8.88
56 h2cn h c n -1 2 1 1 343.749 4.01 4.98 8.97
57 bf b f -1 1 1 182.517 -2.31 -2.30 -1.10
58 becl2 be cl -1 1 2 225.274 -1.74 -0.47 4.30
59 t-hcoh c o h -1 1 1 2 322.477 2.46 3.24 6.52
60 alcl3 al cl -1 1 3 312.651 -9.53 -5.65 1.46
61 c-hcoh c o h -1 1 1 2 317.647 3.07 4.09 7.28
62 alcl al cl -1 1 1 122.618 -4.92 -4.80 -1.37
63 ketene c o h -1 2 1 2 533.462 14.09 16.06 21.68
64 sif si f -1 1 1 142.710 -4.10 -4.08 -2.52
65 formic c o h -1 1 2 2 501.899 8.74 11.53 15.65
66 hcnh c n h -1 1 1 2 336.249 6.04 6.74 10.80
67 glyoxal c o h -1 2 2 2 635.101 11.35 16.25 22.30
68 hcof c o f h -1 1 1 1 1 403.743 10.24 12.28 14.89
69 nh2cl n cl h -1 1 1 2 248.059 2.18 3.78 8.08
70 cf4 c f -1 1 4 478.760 11.10 14.47 17.92
71 hccf c f h -1 2 1 1 398.472 9.64 10.95 14.66
72 hcn h c n -1 1 1 1 313.418 -0.21 0.33 2.97
73 hnc h c n -1 1 1 1 298.203 0.40 0.90 3.93
74 cch c h -1 2 1 266.163 5.16 5.76 8.84
75 hco h c o -1 1 1 1 279.422 8.44 9.11 11.15
76 co c o -1 1 1 259.727 1.33 1.34 2.87
77 oxirene c o h -1 2 1 2 456.072 13.53 15.87 20.86
78 f2co c o f -1 1 1 2 420.636 15.30 17.16 20.41
79 hocn c o n h -1 1 1 1 1 410.066 7.22 8.53 12.59
80 hooh h o -1 2 2 269.089 3.55 4.71 6.86
81 t-n2h2 h n -1 2 2 296.534 1.64 2.18 6.30
82 hnco c o n h -1 1 1 1 1 434.737 13.90 15.13 19.49
83 c-n2h2 h n -1 2 2 291.135 2.25 2.99 7.06
84 cf2 c f -1 1 2 258.782 9.42 9.91 12.03
85 co2 c o -1 1 2 390.141 15.32 15.96 18.77
86 fccf c f -1 2 2 386.087 16.57 18.20 21.83
87 dioxirane c o h -1 1 2 2 410.029 13.36 16.16 19.73
88 cf c f -1 1 1 132.721 7.13 7.14 8.30
89 ssh s h -1 2 1 165.128 7.16 8.04 13.17
90 hocl h o cl -1 1 1 1 166.229 3.84 4.47 7.17
91 nccn n c -1 2 2 502.037 8.20 9.96 15.99
92 n2 n -1 2 228.485 -2.64 -2.64 -0.98
93 n2h n h -1 2 1 224.864 5.38 5.62 8.49
94 ocs o c s -1 1 1 1 335.747 15.81 16.67 21.16
95 sio si o -1 1 1 193.052 -7.36 -7.35 -5.26
96 clcn cl c n -1 1 1 1 285.447 8.68 9.99 14.34
97 hoo h o -1 1 2 175.533 11.15 11.57 13.27
98 hcno c o n h -1 1 1 1 1 364.971 20.17 21.50 25.63
99 honc c o n h -1 1 1 1 1 350.149 9.96 11.50 15.72
100 hno h n o -1 1 1 1 205.890 5.42 5.84 8.04
101 hof h o f -1 1 1 1 158.653 5.65 6.21 7.43
102 c-hono h n o -1 1 1 2 312.219 15.97 17.33 21.00
103 t-hono h n o -1 1 1 2 312.649 16.13 17.05 20.86
104 cs2 c s -1 1 2 280.778 15.72 17.00 23.61
105 hnnn h n -1 1 3 331.785 16.97 18.15 23.11
106 cs c s -1 1 1 172.218 3.02 3.04 6.08
107 cn c n -1 1 1 181.350 4.09 4.09 6.07
108 so3 s o -1 1 3 346.943 17.55 19.69 25.79
109 ccl2 c cl -1 1 2 177.357 13.89 15.06 21.19
110 bn3pi b n -1 1 1 105.815 4.93 4.94 7.05
111 so2 s o -1 1 2 260.621 9.76 10.48 14.45
112 no n o -1 1 1 152.745 7.54 7.55 8.85
113 so s o -1 1 1 126.465 9.47 9.48 11.46
114 n2o n o -1 2 1 270.849 21.19 22.01 25.08
115 c-hooo h o -1 1 3 233.089 22.35 24.11 26.59
116 s2 s -1 2 104.251 9.68 9.72 13.45
117 p4 p -1 4 290.578 16.47 16.87 38.35
118 cl2 cl -1 2 59.750 5.09 5.19 8.28
119 o2 o -1 2 120.824 18.18 18.18 19.23
120 f2 f -1 2 39.042 7.44 7.47 8.13
121 t-hooo h o -1 1 3 233.297 23.12 24.48 27.05
122 s2o s o -1 2 1 208.781 13.08 14.05 20.09
123 p2 p -1 2 117.593 -4.18 -4.15 0.21
124 clf cl f -1 1 1 62.800 5.49 5.53 6.93
125 no2 n o -1 1 2 227.882 27.25 27.78 30.64
126 clo cl o -1 1 1 65.447 10.69 10.72 12.55
127 s3 s -1 3 168.364 13.72 15.20 23.63
128 cl2o cl o -1 2 1 101.457 8.42 9.60 14.38
129 s4-c2v s -1 4 234.348 18.13 22.17 37.17
130 of o f -1 1 1 53.075 11.44 11.46 12.28
131 c2 c -1 2 147.023 -9.99 -9.98 -7.58
132 oclo o cl -1 2 1 128.120 26.21 26.96 30.68
133 f2o f o -1 2 1 93.780 16.79 17.43 18.89
134 b2 b -1 2 67.459 7.72 7.73 10.58
135 fo2 f o -1 1 2 134.721 26.88 27.72 29.33
136 cloo cl o -1 1 2 126.385 23.34 24.61 27.23
137 foof f o -1 2 2 152.369 33.97 35.62 37.90
138 o3 o -1 3 147.428 23.94 24.42 26.76
139 bn b n -1 1 1 105.239 -7.37 -7.36 -5.24
140 be2 be -1 2 2.669 4.81 6.00 10.51
MD 5.19 6.63 10.48
MAD 8.40 9.35 12.09
RMSD 10.92 11.76 14.96