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W4-11 results

Density functional: M11

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(BJ)
1 h2 h -1 2 109.493 0.01 0.02
2 alh3 al h -1 1 3 213.169 7.45 7.53
3 alh al h -1 1 1 73.570 0.42 0.45
4 sih4 si h -1 1 4 324.945 -0.12 -0.02
5 bh3 b h -1 1 3 281.287 -0.13 -0.09
6 bh b h -1 1 1 84.995 -1.68 -1.67
7 ch2-trip c h -1 1 2 190.745 -2.34 -2.33
8 sih si h -1 1 1 73.921 0.03 0.06
9 si2h6 si h -1 2 6 535.885 -0.71 -0.15
10 ch3 c h -1 1 3 307.870 -0.15 -0.12
11 ch4 c h -1 1 4 420.420 0.49 0.53
12 b2h6 b h -1 2 6 607.023 -3.43 -3.26
13 sih3f si h f -1 1 3 1 382.753 1.01 1.13
14 ph3 p h -1 1 3 242.267 0.46 0.53
15 c2h6 c h -1 2 6 713.080 -0.38 -0.25
16 propane c h -1 3 8 1007.909 -1.66 -1.38
17 ch2-sing c h -1 1 2 181.456 -1.26 -1.24
18 ch c h -1 1 1 84.221 -1.01 -1.00
19 h2s h s -1 2 1 183.913 0.07 0.11
20 hs h s -1 1 1 87.731 0.62 0.64
21 c2h5f c h f -1 2 5 1 721.502 0.47 0.62
22 ch3nh2 c n h -1 1 1 5 582.301 5.79 5.89
23 ch3f c f h -1 1 1 3 422.959 1.39 1.44
24 propene c h -1 3 6 861.578 -2.73 -2.49
25 nh3 n h -1 1 3 298.018 6.41 6.43
26 ethanol c o h -1 2 1 6 811.241 0.29 0.47
27 ch3nh c n h -1 1 1 4 474.629 4.94 5.02
28 c2h4 c h -1 2 4 564.095 -2.01 -1.91
29 methanol c o h -1 1 1 4 513.501 1.50 1.57
30 hcl h cl -1 1 1 107.499 0.07 0.08
31 nh2 n h -1 1 2 182.591 4.23 4.25
32 nh n h -1 1 1 83.096 0.69 0.70
33 ch2nh2 c n h -1 1 1 4 482.276 7.30 7.39
34 bhf2 b h f -1 1 1 2 410.973 -0.42 -0.37
35 h2o h o -1 2 1 232.974 1.95 1.96
36 hf h f -1 1 1 141.640 1.41 1.42
37 ch2ch c h -1 2 3 446.081 -1.19 -1.11
38 oh o h -1 1 1 107.208 0.70 0.70
39 propyne c h -1 3 4 705.605 -2.68 -2.50
40 acetaldehyde c o h -1 2 1 4 677.864 -0.85 -0.71
41 allene c h -1 3 4 704.100 -1.67 -1.48
42 sif4 si f -1 1 4 577.780 4.48 4.65
43 bf3 b f -1 1 3 470.973 0.21 0.27
44 c2h3f c f h -1 2 1 3 573.892 -0.32 -0.21
45 oxirane c o h -1 2 1 4 651.526 2.09 2.22
46 ch2f2 c f h -1 1 2 2 437.668 2.04 2.10
47 alf3 al f -1 1 3 430.967 8.97 9.09
48 bef2 be f -1 1 2 309.099 4.09 4.13
49 ch2c c h -1 2 2 359.934 -1.19 -1.12
50 n2h4 h n -1 4 2 438.281 12.37 12.44
51 ch2nh c n h -1 1 1 3 439.441 2.97 3.04
52 alf al f -1 1 1 163.780 0.39 0.44
53 acetic c o h -1 2 2 4 804.017 0.70 0.90
54 c2h2 c h -1 2 2 405.525 -2.80 -2.73
55 h2co h c o -1 2 1 1 374.658 -0.57 -0.53
56 h2cn h c n -1 2 1 1 343.749 2.93 2.99
57 bf b f -1 1 1 182.517 -1.84 -1.82
58 becl2 be cl -1 1 2 225.274 -1.43 -1.15
59 t-hcoh c o h -1 1 1 2 322.477 1.69 1.73
60 alcl3 al cl -1 1 3 312.651 -1.24 -0.38
61 c-hcoh c o h -1 1 1 2 317.647 1.33 1.37
62 alcl al cl -1 1 1 122.618 -3.09 -2.81
63 ketene c o h -1 2 1 2 533.462 1.40 1.51
64 sif si f -1 1 1 142.710 1.58 1.62
65 formic c o h -1 1 2 2 501.899 1.15 1.23
66 hcnh c n h -1 1 1 2 336.249 3.91 3.97
67 glyoxal c o h -1 2 2 2 635.101 -2.92 -2.76
68 hcof c o f h -1 1 1 1 1 403.743 0.74 0.79
69 nh2cl n cl h -1 1 1 2 248.059 5.74 5.82
70 cf4 c f -1 1 4 478.760 1.94 2.02
71 hccf c f h -1 2 1 1 398.472 -0.44 -0.36
72 hcn h c n -1 1 1 1 313.418 1.15 1.19
73 hnc h c n -1 1 1 1 298.203 4.75 4.80
74 cch c h -1 2 1 266.163 -4.34 -4.29
75 hco h c o -1 1 1 1 279.422 0.00 0.03
76 co c o -1 1 1 259.727 -0.79 -0.76
77 oxirene c o h -1 2 1 2 456.072 0.66 0.76
78 f2co c o f -1 1 1 2 420.636 1.86 1.92
79 hocn c o n h -1 1 1 1 1 410.066 3.40 3.47
80 hooh h o -1 2 2 269.089 1.45 1.48
81 t-n2h2 h n -1 2 2 296.534 7.23 7.27
82 hnco c o n h -1 1 1 1 1 434.737 6.06 6.14
83 c-n2h2 h n -1 2 2 291.135 6.85 6.89
84 cf2 c f -1 1 2 258.782 1.50 1.53
85 co2 c o -1 1 2 390.141 0.37 0.42
86 fccf c f -1 2 2 386.087 1.74 1.83
87 dioxirane c o h -1 1 2 2 410.029 -1.95 -1.88
88 cf c f -1 1 1 132.721 3.30 3.31
89 ssh s h -1 2 1 165.128 0.54 0.75
90 hocl h o cl -1 1 1 1 166.229 1.18 1.23
91 nccn n c -1 2 2 502.037 -0.91 -0.76
92 n2 n -1 2 228.485 4.60 4.62
93 n2h n h -1 2 1 224.864 7.76 7.80
94 ocs o c s -1 1 1 1 335.747 -1.25 -1.12
95 sio si o -1 1 1 193.052 -5.10 -5.04
96 clcn cl c n -1 1 1 1 285.447 0.19 0.32
97 hoo h o -1 1 2 175.533 2.32 2.34
98 hcno c o n h -1 1 1 1 1 364.971 5.44 5.51
99 honc c o n h -1 1 1 1 1 350.149 6.00 6.08
100 hno h n o -1 1 1 1 205.890 2.87 2.90
101 hof h o f -1 1 1 1 158.653 -0.00 0.01
102 c-hono h n o -1 1 1 2 312.219 3.84 3.89
103 t-hono h n o -1 1 1 2 312.649 3.35 3.40
104 cs2 c s -1 1 2 280.778 -5.92 -5.60
105 hnnn h n -1 1 3 331.785 11.46 11.53
106 cs c s -1 1 1 172.218 -6.40 -6.31
107 cn c n -1 1 1 181.350 -4.72 -4.69
108 so3 s o -1 1 3 346.943 -8.02 -7.86
109 ccl2 c cl -1 1 2 177.357 -4.18 -3.95
110 bn3pi b n -1 1 1 105.815 0.23 0.27
111 so2 s o -1 1 2 260.621 -6.26 -6.17
112 no n o -1 1 1 152.745 3.25 3.26
113 so s o -1 1 1 126.465 0.20 0.25
114 n2o n o -1 2 1 270.849 6.61 6.66
115 c-hooo h o -1 1 3 233.089 -2.38 -2.34
116 s2 s -1 2 104.251 0.22 0.40
117 p4 p -1 4 290.578 0.68 2.00
118 cl2 cl -1 2 59.750 0.61 0.73
119 o2 o -1 2 120.824 -0.75 -0.74
120 f2 f -1 2 39.042 -3.25 -3.24
121 t-hooo h o -1 1 3 233.297 -4.63 -4.58
122 s2o s o -1 2 1 208.781 -7.94 -7.68
123 p2 p -1 2 117.593 -6.94 -6.68
124 clf cl f -1 1 1 62.800 1.17 1.20
125 no2 n o -1 1 2 227.882 3.59 3.63
126 clo cl o -1 1 1 65.447 0.48 0.51
127 s3 s -1 3 168.364 -9.16 -8.64
128 cl2o cl o -1 2 1 101.457 -0.74 -0.57
129 s4-c2v s -1 4 234.348 -17.93 -16.90
130 of o f -1 1 1 53.075 1.24 1.25
131 c2 c -1 2 147.023 -36.81 -36.77
132 oclo o cl -1 2 1 128.120 -2.27 -2.19
133 f2o f o -1 2 1 93.780 -0.23 -0.21
134 b2 b -1 2 67.459 -20.13 -20.04
135 fo2 f o -1 1 2 134.721 -7.81 -7.79
136 cloo cl o -1 1 2 126.385 -7.04 -6.96
137 foof f o -1 2 2 152.369 -7.84 -7.79
138 o3 o -1 3 147.428 -11.90 -11.87
139 bn b n -1 1 1 105.239 -23.24 -23.20
140 be2 be -1 2 2.669 -3.58 -3.34
MD -0.34 -0.24
MAD 3.44 3.42
RMSD 5.81 5.77