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W4-11 results

Density functional: M06

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)
1 h2 h -1 2 109.493 -1.41 -1.41
2 alh3 al h -1 1 3 213.169 2.37 2.39
3 alh al h -1 1 1 73.570 2.30 2.30
4 sih4 si h -1 1 4 324.945 3.88 3.90
5 bh3 b h -1 1 3 281.287 4.74 4.74
6 bh b h -1 1 1 84.995 0.85 0.85
7 ch2-trip c h -1 1 2 190.745 1.64 1.64
8 sih si h -1 1 1 73.921 2.54 2.54
9 si2h6 si h -1 2 6 535.885 5.24 5.39
10 ch3 c h -1 1 3 307.870 0.02 0.02
11 ch4 c h -1 1 4 420.420 -0.56 -0.56
12 b2h6 b h -1 2 6 607.023 5.81 5.87
13 sih3f si h f -1 1 3 1 382.753 1.89 1.93
14 ph3 p h -1 1 3 242.267 2.51 2.51
15 c2h6 c h -1 2 6 713.080 -0.86 -0.79
16 propane c h -1 3 8 1007.909 -1.49 -1.25
17 ch2-sing c h -1 1 2 181.456 1.37 1.37
18 ch c h -1 1 1 84.221 0.31 0.31
19 h2s h s -1 2 1 183.913 -1.67 -1.67
20 hs h s -1 1 1 87.731 -0.34 -0.34
21 c2h5f c h f -1 2 5 1 721.502 0.03 0.15
22 ch3nh2 c n h -1 1 1 5 582.301 -2.17 -2.13
23 ch3f c f h -1 1 1 3 422.959 0.60 0.60
24 propene c h -1 3 6 861.578 -1.33 -1.16
25 nh3 n h -1 1 3 298.018 -3.01 -3.01
26 ethanol c o h -1 2 1 6 811.241 -1.52 -1.36
27 ch3nh c n h -1 1 1 4 474.629 0.13 0.15
28 c2h4 c h -1 2 4 564.095 -1.39 -1.36
29 methanol c o h -1 1 1 4 513.501 -0.94 -0.92
30 hcl h cl -1 1 1 107.499 -1.20 -1.20
31 nh2 n h -1 1 2 182.591 -1.33 -1.33
32 nh n h -1 1 1 83.096 -0.57 -0.57
33 ch2nh2 c n h -1 1 1 4 482.276 -0.92 -0.89
34 bhf2 b h f -1 1 1 2 410.973 3.66 3.67
35 h2o h o -1 2 1 232.974 -2.70 -2.70
36 hf h f -1 1 1 141.640 -1.05 -1.05
37 ch2ch c h -1 2 3 446.081 1.21 1.23
38 oh o h -1 1 1 107.208 -0.96 -0.96
39 propyne c h -1 3 4 705.605 1.36 1.45
40 acetaldehyde c o h -1 2 1 4 677.864 1.13 1.23
41 allene c h -1 3 4 704.100 1.58 1.70
42 sif4 si f -1 1 4 577.780 -9.13 -9.11
43 bf3 b f -1 1 3 470.973 3.71 3.72
44 c2h3f c f h -1 2 1 3 573.892 0.90 0.98
45 oxirane c o h -1 2 1 4 651.526 3.20 3.25
46 ch2f2 c f h -1 1 2 2 437.668 1.52 1.53
47 alf3 al f -1 1 3 430.967 -9.27 -9.23
48 bef2 be f -1 1 2 309.099 0.27 0.28
49 ch2c c h -1 2 2 359.934 1.72 1.72
50 n2h4 h n -1 4 2 438.281 -3.35 -3.33
51 ch2nh c n h -1 1 1 3 439.441 -1.90 -1.88
52 alf al f -1 1 1 163.780 -0.78 -0.78
53 acetic c o h -1 2 2 4 804.017 1.80 1.99
54 c2h2 c h -1 2 2 405.525 0.16 0.18
55 h2co h c o -1 2 1 1 374.658 0.96 0.96
56 h2cn h c n -1 2 1 1 343.749 -0.28 -0.28
57 bf b f -1 1 1 182.517 1.79 1.79
58 becl2 be cl -1 1 2 225.274 4.60 4.61
59 t-hcoh c o h -1 1 1 2 322.477 1.20 1.21
60 alcl3 al cl -1 1 3 312.651 -1.50 -1.46
61 c-hcoh c o h -1 1 1 2 317.647 1.47 1.47
62 alcl al cl -1 1 1 122.618 1.44 1.44
63 ketene c o h -1 2 1 2 533.462 5.98 6.04
64 sif si f -1 1 1 142.710 0.68 0.68
65 formic c o h -1 1 2 2 501.899 1.97 1.99
66 hcnh c n h -1 1 1 2 336.249 -0.64 -0.62
67 glyoxal c o h -1 2 2 2 635.101 1.80 1.87
68 hcof c o f h -1 1 1 1 1 403.743 3.23 3.24
69 nh2cl n cl h -1 1 1 2 248.059 -1.78 -1.77
70 cf4 c f -1 1 4 478.760 5.44 5.45
71 hccf c f h -1 2 1 1 398.472 6.71 6.74
72 hcn h c n -1 1 1 1 313.418 -2.31 -2.31
73 hnc h c n -1 1 1 1 298.203 -0.06 -0.06
74 cch c h -1 2 1 266.163 2.25 2.25
75 hco h c o -1 1 1 1 279.422 1.10 1.11
76 co c o -1 1 1 259.727 -0.54 -0.54
77 oxirene c o h -1 2 1 2 456.072 2.01 2.04
78 f2co c o f -1 1 1 2 420.636 7.24 7.24
79 hocn c o n h -1 1 1 1 1 410.066 2.59 2.61
80 hooh h o -1 2 2 269.089 -4.23 -4.23
81 t-n2h2 h n -1 2 2 296.534 -4.26 -4.26
82 hnco c o n h -1 1 1 1 1 434.737 7.08 7.12
83 c-n2h2 h n -1 2 2 291.135 -4.13 -4.13
84 cf2 c f -1 1 2 258.782 3.96 3.96
85 co2 c o -1 1 2 390.141 8.15 8.15
86 fccf c f -1 2 2 386.087 12.62 12.65
87 dioxirane c o h -1 1 2 2 410.029 -2.22 -2.21
88 cf c f -1 1 1 132.721 2.73 2.73
89 ssh s h -1 2 1 165.128 1.46 1.47
90 hocl h o cl -1 1 1 1 166.229 -1.87 -1.87
91 nccn n c -1 2 2 502.037 -0.58 -0.54
92 n2 n -1 2 228.485 -5.94 -5.94
93 n2h n h -1 2 1 224.864 -2.48 -2.48
94 ocs o c s -1 1 1 1 335.747 6.38 6.38
95 sio si o -1 1 1 193.052 -1.71 -1.71
96 clcn cl c n -1 1 1 1 285.447 1.21 1.21
97 hoo h o -1 1 2 175.533 -1.81 -1.81
98 hcno c o n h -1 1 1 1 1 364.971 6.56 6.60
99 honc c o n h -1 1 1 1 1 350.149 2.63 2.64
100 hno h n o -1 1 1 1 205.890 -3.64 -3.64
101 hof h o f -1 1 1 1 158.653 -4.24 -4.24
102 c-hono h n o -1 1 1 2 312.219 -1.40 -1.40
103 t-hono h n o -1 1 1 2 312.649 -1.58 -1.56
104 cs2 c s -1 1 2 280.778 4.13 4.13
105 hnnn h n -1 1 3 331.785 3.15 3.16
106 cs c s -1 1 1 172.218 -2.47 -2.47
107 cn c n -1 1 1 181.350 -2.48 -2.48
108 so3 s o -1 1 3 346.943 -0.15 -0.15
109 ccl2 c cl -1 1 2 177.357 3.78 3.78
110 bn3pi b n -1 1 1 105.815 -32.96 -32.96
111 so2 s o -1 1 2 260.621 -2.61 -2.61
112 no n o -1 1 1 152.745 -3.11 -3.11
113 so s o -1 1 1 126.465 -1.42 -1.42
114 n2o n o -1 2 1 270.849 3.96 3.96
115 c-hooo h o -1 1 3 233.089 -4.09 -4.08
116 s2 s -1 2 104.251 1.34 1.34
117 p4 p -1 4 290.578 18.57 18.57
118 cl2 cl -1 2 59.750 1.33 1.33
119 o2 o -1 2 120.824 -0.58 -0.58
120 f2 f -1 2 39.042 -5.71 -5.71
121 t-hooo h o -1 1 3 233.297 -4.98 -4.95
122 s2o s o -1 2 1 208.781 -0.62 -0.61
123 p2 p -1 2 117.593 1.63 1.63
124 clf cl f -1 1 1 62.800 -0.90 -0.90
125 no2 n o -1 1 2 227.882 1.82 1.82
126 clo cl o -1 1 1 65.447 -0.21 -0.21
127 s3 s -1 3 168.364 1.39 1.39
128 cl2o cl o -1 2 1 101.457 -1.47 -1.47
129 s4-c2v s -1 4 234.348 1.78 1.79
130 of o f -1 1 1 53.075 -2.67 -2.67
131 c2 c -1 2 147.023 -20.04 -20.04
132 oclo o cl -1 2 1 128.120 -0.36 -0.35
133 f2o f o -1 2 1 93.780 -5.73 -5.73
134 b2 b -1 2 67.459 -6.93 -6.93
135 fo2 f o -1 1 2 134.721 -4.85 -4.85
136 cloo cl o -1 1 2 126.385 -1.65 -1.65
137 foof f o -1 2 2 152.369 -5.80 -5.79
138 o3 o -1 3 147.428 -10.16 -10.15
139 bn b n -1 1 1 105.239 -12.97 -12.97
140 be2 be -1 2 2.669 2.38 2.38
MD -0.16 -0.15
MAD 3.15 3.15
RMSD 5.09 5.10