back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to W4-11 main page   back to O3LYP main page

W4-11 results

Density functional: O3LYP

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 1.63 1.63 1.68
2 alh3 al h -1 1 3 213.169 1.93 2.16 3.28
3 alh al h -1 1 1 73.570 -0.31 -0.30 0.34
4 sih4 si h -1 1 4 324.945 4.84 5.47 6.67
5 bh3 b h -1 1 3 281.287 8.45 8.61 9.10
6 bh b h -1 1 1 84.995 -0.11 -0.11 0.15
7 ch2-trip c h -1 1 2 190.745 9.41 9.45 9.77
8 sih si h -1 1 1 73.921 1.83 1.83 2.34
9 si2h6 si h -1 2 6 535.885 9.04 10.93 16.80
10 ch3 c h -1 1 3 307.870 12.11 12.18 12.69
11 ch4 c h -1 1 4 420.420 14.89 14.99 15.66
12 b2h6 b h -1 2 6 607.023 23.06 24.28 26.05
13 sih3f si h f -1 1 3 1 382.753 6.79 7.78 8.82
14 ph3 p h -1 1 3 242.267 8.87 9.03 10.16
15 c2h6 c h -1 2 6 713.080 27.50 28.60 29.89
16 propane c h -1 3 8 1007.909 39.36 42.01 43.97
17 ch2-sing c h -1 1 2 181.456 3.95 3.96 4.31
18 ch c h -1 1 1 84.221 2.28 2.28 2.47
19 h2s h s -1 2 1 183.913 6.69 6.72 7.43
20 hs h s -1 1 1 87.731 4.07 4.07 4.43
21 c2h5f c h f -1 2 5 1 721.502 32.52 34.14 35.11
22 ch3nh2 c n h -1 1 1 5 582.301 25.82 26.61 27.68
23 ch3f c f h -1 1 1 3 422.959 19.82 20.37 20.71
24 propene c h -1 3 6 861.578 35.84 37.45 39.77
25 nh3 n h -1 1 3 298.018 12.71 12.73 13.18
26 ethanol c o h -1 2 1 6 811.241 35.18 37.15 38.37
27 ch3nh c n h -1 1 1 4 474.629 24.02 24.52 25.58
28 c2h4 c h -1 2 4 564.095 22.74 23.25 24.60
29 methanol c o h -1 1 1 4 513.501 22.87 23.56 24.19
30 hcl h cl -1 1 1 107.499 3.83 3.83 4.11
31 nh2 n h -1 1 2 182.591 8.85 8.86 9.15
32 nh n h -1 1 1 83.096 5.08 5.08 5.21
33 ch2nh2 c n h -1 1 1 4 482.276 26.20 26.71 27.80
34 bhf2 b h f -1 1 1 2 410.973 17.30 17.93 18.20
35 h2o h o -1 2 1 232.974 9.34 9.34 9.56
36 hf h f -1 1 1 141.640 5.87 5.87 5.94
37 ch2ch c h -1 2 3 446.081 21.72 22.02 23.23
38 oh o h -1 1 1 107.208 4.99 4.99 5.09
39 propyne c h -1 3 4 705.605 30.77 31.50 33.71
40 acetaldehyde c o h -1 2 1 4 677.864 32.60 33.76 35.15
41 allene c h -1 3 4 704.100 34.65 35.34 37.72
42 sif4 si f -1 1 4 577.780 10.91 12.27 13.69
43 bf3 b f -1 1 3 470.973 20.74 21.18 21.80
44 c2h3f c f h -1 2 1 3 573.892 29.69 30.53 31.72
45 oxirane c o h -1 2 1 4 651.526 35.11 36.24 37.45
46 ch2f2 c f h -1 1 2 2 437.668 25.50 26.26 26.54
47 alf3 al f -1 1 3 430.967 6.69 7.22 8.63
48 bef2 be f -1 1 2 309.099 11.39 11.59 12.08
49 ch2c c h -1 2 2 359.934 15.88 16.01 17.20
50 n2h4 h n -1 4 2 438.281 24.84 25.35 26.23
51 ch2nh c n h -1 1 1 3 439.441 20.58 20.86 21.90
52 alf al f -1 1 1 163.780 2.36 2.36 3.17
53 acetic c o h -1 2 2 4 804.017 42.10 43.91 45.51
54 c2h2 c h -1 2 2 405.525 16.11 16.31 17.29
55 h2co h c o -1 2 1 1 374.658 18.50 18.76 19.34
56 h2cn h c n -1 2 1 1 343.749 18.51 18.63 19.52
57 bf b f -1 1 1 182.517 7.09 7.09 7.43
58 becl2 be cl -1 1 2 225.274 7.83 8.44 11.48
59 t-hcoh c o h -1 1 1 2 322.477 17.11 17.27 17.93
60 alcl3 al cl -1 1 3 312.651 0.56 2.42 10.88
61 c-hcoh c o h -1 1 1 2 317.647 17.36 17.52 18.19
62 alcl al cl -1 1 1 122.618 0.20 0.22 4.22
63 ketene c o h -1 2 1 2 533.462 32.04 32.50 33.93
64 sif si f -1 1 1 142.710 5.72 5.73 6.41
65 formic c o h -1 1 2 2 501.899 29.61 30.25 31.06
66 hcnh c n h -1 1 1 2 336.249 20.62 20.74 21.63
67 glyoxal c o h -1 2 2 2 635.101 35.66 36.91 38.38
68 hcof c o f h -1 1 1 1 1 403.743 26.02 26.42 27.00
69 nh2cl n cl h -1 1 1 2 248.059 15.09 15.36 16.60
70 cf4 c f -1 1 4 478.760 36.43 37.05 37.85
71 hccf c f h -1 2 1 1 398.472 25.15 25.48 26.46
72 hcn h c n -1 1 1 1 313.418 12.20 12.29 12.93
73 hnc h c n -1 1 1 1 298.203 13.59 13.66 14.40
74 cch c h -1 2 1 266.163 12.56 12.67 13.55
75 hco h c o -1 1 1 1 279.422 17.94 18.06 18.52
76 co c o -1 1 1 259.727 8.98 8.98 9.37
77 oxirene c o h -1 2 1 2 456.072 29.18 29.86 30.96
78 f2co c o f -1 1 1 2 420.636 32.94 33.29 34.09
79 hocn c o n h -1 1 1 1 1 410.066 24.89 25.26 26.20
80 hooh h o -1 2 2 269.089 18.54 18.76 19.10
81 t-n2h2 h n -1 2 2 296.534 17.82 17.94 18.68
82 hnco c o n h -1 1 1 1 1 434.737 30.59 30.89 31.93
83 c-n2h2 h n -1 2 2 291.135 18.05 18.14 18.92
84 cf2 c f -1 1 2 258.782 20.59 20.67 21.17
85 co2 c o -1 1 2 390.141 26.38 26.50 27.25
86 fccf c f -1 2 2 386.087 33.51 33.98 34.97
87 dioxirane c o h -1 1 2 2 410.029 28.54 29.12 29.82
88 cf c f -1 1 1 132.721 12.29 12.29 12.56
89 ssh s h -1 2 1 165.128 12.25 12.47 15.61
90 hocl h o cl -1 1 1 1 166.229 12.34 12.44 13.25
91 nccn n c -1 2 2 502.037 27.13 27.54 29.51
92 n2 n -1 2 228.485 7.25 7.25 7.63
93 n2h n h -1 2 1 224.864 17.59 17.62 18.20
94 ocs o c s -1 1 1 1 335.747 23.63 23.81 25.81
95 sio si o -1 1 1 193.052 3.70 3.70 4.73
96 clcn cl c n -1 1 1 1 285.447 17.49 17.86 19.61
97 hoo h o -1 1 2 175.533 19.90 19.96 20.28
98 hcno c o n h -1 1 1 1 1 364.971 33.83 34.11 35.15
99 honc c o n h -1 1 1 1 1 350.149 26.07 26.51 27.48
100 hno h n o -1 1 1 1 205.890 15.20 15.25 15.68
101 hof h o f -1 1 1 1 158.653 15.03 15.12 15.32
102 c-hono h n o -1 1 1 2 312.219 29.68 29.92 30.67
103 t-hono h n o -1 1 1 2 312.649 29.54 29.76 30.51
104 cs2 c s -1 1 2 280.778 20.15 20.45 24.60
105 hnnn h n -1 1 3 331.785 32.53 32.81 33.90
106 cs c s -1 1 1 172.218 5.76 5.76 7.24
107 cn c n -1 1 1 181.350 8.58 8.58 9.13
108 so3 s o -1 1 3 346.943 30.19 30.71 32.94
109 ccl2 c cl -1 1 2 177.357 15.32 15.55 18.85
110 bn3pi b n -1 1 1 105.815 10.51 10.51 11.23
111 so2 s o -1 1 2 260.621 19.41 19.59 21.05
112 no n o -1 1 1 152.745 13.61 13.61 13.89
113 so s o -1 1 1 126.465 13.92 13.92 14.65
114 n2o n o -1 2 1 270.849 29.92 30.07 30.81
115 c-hooo h o -1 1 3 233.089 32.35 32.69 33.17
116 s2 s -1 2 104.251 11.04 11.05 13.82
117 p4 p -1 4 290.578 21.31 21.37 40.97
118 cl2 cl -1 2 59.750 6.28 6.29 8.09
119 o2 o -1 2 120.824 20.60 20.60 20.81
120 f2 f -1 2 39.042 10.40 10.41 10.52
121 t-hooo h o -1 1 3 233.297 32.11 32.42 32.91
122 s2o s o -1 2 1 208.781 17.99 18.26 22.01
123 p2 p -1 2 117.593 4.12 4.12 8.09
124 clf cl f -1 1 1 62.800 9.47 9.48 9.90
125 no2 n o -1 1 2 227.882 33.48 33.56 34.21
126 clo cl o -1 1 1 65.447 13.07 13.07 13.68
127 s3 s -1 3 168.364 15.07 15.50 22.26
128 cl2o cl o -1 2 1 101.457 15.03 15.26 17.66
129 s4-c2v s -1 4 234.348 20.16 21.19 33.90
130 of o f -1 1 1 53.075 14.59 14.59 14.74
131 c2 c -1 2 147.023 -11.47 -11.47 -10.68
132 oclo o cl -1 2 1 128.120 28.71 28.91 30.13
133 f2o f o -1 2 1 93.780 23.39 23.52 23.78
134 b2 b -1 2 67.459 3.78 3.78 5.29
135 fo2 f o -1 1 2 134.721 29.05 29.25 29.54
136 cloo cl o -1 1 2 126.385 25.33 25.67 26.57
137 foof f o -1 2 2 152.369 39.06 39.47 39.87
138 o3 o -1 3 147.428 25.20 25.27 25.79
139 bn b n -1 1 1 105.239 -3.21 -3.21 -2.49
140 be2 be -1 2 2.669 4.05 4.26 7.64
MD 17.75 18.10 19.47
MAD 17.96 18.32 19.66
RMSD 20.83 21.25 22.55