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W4-11 results

Density functional: M06L

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 -5.11 -5.11
2 alh3 al h -1 1 3 213.169 2.87 2.88
3 alh al h -1 1 1 73.570 0.39 0.39
4 sih4 si h -1 1 4 324.945 3.20 3.20
5 bh3 b h -1 1 3 281.287 3.53 3.53
6 bh b h -1 1 1 84.995 -2.37 -2.37
7 ch2-trip c h -1 1 2 190.745 1.73 1.73
8 sih si h -1 1 1 73.921 0.57 0.57
9 si2h6 si h -1 2 6 535.885 6.36 6.41
10 ch3 c h -1 1 3 307.870 -0.66 -0.66
11 ch4 c h -1 1 4 420.420 -2.11 -2.11
12 b2h6 b h -1 2 6 607.023 8.20 8.22
13 sih3f si h f -1 1 3 1 382.753 -1.41 -1.41
14 ph3 p h -1 1 3 242.267 -1.40 -1.40
15 c2h6 c h -1 2 6 713.080 -2.75 -2.74
16 propane c h -1 3 8 1007.909 -4.12 -4.07
17 ch2-sing c h -1 1 2 181.456 -2.29 -2.29
18 ch c h -1 1 1 84.221 -1.46 -1.46
19 h2s h s -1 2 1 183.913 -2.19 -2.19
20 hs h s -1 1 1 87.731 -0.78 -0.78
21 c2h5f c h f -1 2 5 1 721.502 -4.53 -4.52
22 ch3nh2 c n h -1 1 1 5 582.301 -6.83 -6.83
23 ch3f c f h -1 1 1 3 422.959 -3.75 -3.75
24 propene c h -1 3 6 861.578 -1.56 -1.52
25 nh3 n h -1 1 3 298.018 -7.18 -7.18
26 ethanol c o h -1 2 1 6 811.241 -8.34 -8.32
27 ch3nh c n h -1 1 1 4 474.629 -0.78 -0.78
28 c2h4 c h -1 2 4 564.095 -1.53 -1.52
29 methanol c o h -1 1 1 4 513.501 -7.34 -7.34
30 hcl h cl -1 1 1 107.499 -0.94 -0.94
31 nh2 n h -1 1 2 182.591 -2.28 -2.28
32 nh n h -1 1 1 83.096 -0.79 -0.79
33 ch2nh2 c n h -1 1 1 4 482.276 -4.21 -4.21
34 bhf2 b h f -1 1 1 2 410.973 -3.39 -3.39
35 h2o h o -1 2 1 232.974 -9.31 -9.31
36 hf h f -1 1 1 141.640 -6.85 -6.85
37 ch2ch c h -1 2 3 446.081 3.03 3.03
38 oh o h -1 1 1 107.208 -3.18 -3.18
39 propyne c h -1 3 4 705.605 2.31 2.34
40 acetaldehyde c o h -1 2 1 4 677.864 -1.01 -0.99
41 allene c h -1 3 4 704.100 4.32 4.35
42 sif4 si f -1 1 4 577.780 -18.16 -18.16
43 bf3 b f -1 1 3 470.973 -6.00 -6.00
44 c2h3f c f h -1 2 1 3 573.892 -1.11 -1.09
45 oxirane c o h -1 2 1 4 651.526 1.50 1.51
46 ch2f2 c f h -1 1 2 2 437.668 -5.28 -5.28
47 alf3 al f -1 1 3 430.967 -13.21 -13.21
48 bef2 be f -1 1 2 309.099 -2.94 -2.93
49 ch2c c h -1 2 2 359.934 0.91 0.91
50 n2h4 h n -1 4 2 438.281 -10.03 -10.03
51 ch2nh c n h -1 1 1 3 439.441 -3.01 -3.01
52 alf al f -1 1 1 163.780 -4.40 -4.40
53 acetic c o h -1 2 2 4 804.017 -4.39 -4.36
54 c2h2 c h -1 2 2 405.525 0.57 0.58
55 h2co h c o -1 2 1 1 374.658 -1.26 -1.26
56 h2cn h c n -1 2 1 1 343.749 1.79 1.79
57 bf b f -1 1 1 182.517 -2.58 -2.58
58 becl2 be cl -1 1 2 225.274 11.21 11.21
59 t-hcoh c o h -1 1 1 2 322.477 -4.77 -4.77
60 alcl3 al cl -1 1 3 312.651 7.18 7.18
61 c-hcoh c o h -1 1 1 2 317.647 -4.24 -4.24
62 alcl al cl -1 1 1 122.618 1.85 1.85
63 ketene c o h -1 2 1 2 533.462 7.11 7.12
64 sif si f -1 1 1 142.710 -3.02 -3.02
65 formic c o h -1 1 2 2 501.899 -4.02 -4.02
66 hcnh c n h -1 1 1 2 336.249 0.34 0.34
67 glyoxal c o h -1 2 2 2 635.101 -0.13 -0.12
68 hcof c o f h -1 1 1 1 1 403.743 -0.59 -0.59
69 nh2cl n cl h -1 1 1 2 248.059 -3.67 -3.67
70 cf4 c f -1 1 4 478.760 -6.13 -6.13
71 hccf c f h -1 2 1 1 398.472 4.56 4.57
72 hcn h c n -1 1 1 1 313.418 -1.10 -1.10
73 hnc h c n -1 1 1 1 298.203 -0.78 -0.78
74 cch c h -1 2 1 266.163 5.96 5.96
75 hco h c o -1 1 1 1 279.422 1.26 1.26
76 co c o -1 1 1 259.727 -2.04 -2.04
77 oxirene c o h -1 2 1 2 456.072 2.00 2.00
78 f2co c o f -1 1 1 2 420.636 1.40 1.40
79 hocn c o n h -1 1 1 1 1 410.066 0.49 0.49
80 hooh h o -1 2 2 269.089 -10.52 -10.52
81 t-n2h2 h n -1 2 2 296.534 -5.40 -5.40
82 hnco c o n h -1 1 1 1 1 434.737 7.21 7.22
83 c-n2h2 h n -1 2 2 291.135 -4.94 -4.94
84 cf2 c f -1 1 2 258.782 -1.03 -1.03
85 co2 c o -1 1 2 390.141 7.97 7.97
86 fccf c f -1 2 2 386.087 7.01 7.02
87 dioxirane c o h -1 1 2 2 410.029 -1.84 -1.84
88 cf c f -1 1 1 132.721 0.61 0.61
89 ssh s h -1 2 1 165.128 3.83 3.83
90 hocl h o cl -1 1 1 1 166.229 -4.97 -4.97
91 nccn n c -1 2 2 502.037 7.11 7.11
92 n2 n -1 2 228.485 -4.21 -4.21
93 n2h n h -1 2 1 224.864 -0.79 -0.79
94 ocs o c s -1 1 1 1 335.747 11.20 11.20
95 sio si o -1 1 1 193.052 -4.95 -4.95
96 clcn cl c n -1 1 1 1 285.447 6.48 6.48
97 hoo h o -1 1 2 175.533 -3.01 -3.01
98 hcno c o n h -1 1 1 1 1 364.971 9.03 9.04
99 honc c o n h -1 1 1 1 1 350.149 0.95 0.95
100 hno h n o -1 1 1 1 205.890 -4.65 -4.65
101 hof h o f -1 1 1 1 158.653 -6.37 -6.37
102 c-hono h n o -1 1 1 2 312.219 -2.63 -2.63
103 t-hono h n o -1 1 1 2 312.649 -2.28 -2.28
104 cs2 c s -1 1 2 280.778 13.77 13.77
105 hnnn h n -1 1 3 331.785 8.40 8.40
106 cs c s -1 1 1 172.218 0.88 0.88
107 cn c n -1 1 1 181.350 3.13 3.13
108 so3 s o -1 1 3 346.943 2.55 2.55
109 ccl2 c cl -1 1 2 177.357 9.06 9.06
110 bn3pi b n -1 1 1 105.815 -29.32 -29.32
111 so2 s o -1 1 2 260.621 -2.17 -2.17
112 no n o -1 1 1 152.745 -1.61 -1.61
113 so s o -1 1 1 126.465 1.61 1.61
114 n2o n o -1 2 1 270.849 9.80 9.80
115 c-hooo h o -1 1 3 233.089 -0.51 -0.51
116 s2 s -1 2 104.251 6.34 6.34
117 p4 p -1 4 290.578 18.28 18.28
118 cl2 cl -1 2 59.750 2.37 2.37
119 o2 o -1 2 120.824 3.50 3.50
120 f2 f -1 2 39.042 -2.58 -2.58
121 t-hooo h o -1 1 3 233.297 0.37 0.38
122 s2o s o -1 2 1 208.781 4.00 4.00
123 p2 p -1 2 117.593 -3.14 -3.14
124 clf cl f -1 1 1 62.800 -1.93 -1.93
125 no2 n o -1 1 2 227.882 7.82 7.82
126 clo cl o -1 1 1 65.447 2.27 2.27
127 s3 s -1 3 168.364 8.64 8.64
128 cl2o cl o -1 2 1 101.457 -0.74 -0.74
129 s4-c2v s -1 4 234.348 13.54 13.54
130 of o f -1 1 1 53.075 -0.16 -0.16
131 c2 c -1 2 147.023 -13.10 -13.10
132 oclo o cl -1 2 1 128.120 5.76 5.76
133 f2o f o -1 2 1 93.780 -1.91 -1.91
134 b2 b -1 2 67.459 2.09 2.09
135 fo2 f o -1 1 2 134.721 6.10 6.10
136 cloo cl o -1 1 2 126.385 7.94 7.94
137 foof f o -1 2 2 152.369 7.39 7.39
138 o3 o -1 3 147.428 -2.03 -2.03
139 bn b n -1 1 1 105.239 -7.79 -7.79
140 be2 be -1 2 2.669 5.11 5.11
MD -0.22 -0.22
MAD 4.46 4.46
RMSD 6.09 6.09