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W4-11 results

Density functional: M11L

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 1.12 1.12
2 alh3 al h -1 1 3 213.169 2.26 2.40
3 alh al h -1 1 1 73.570 -0.71 -0.70
4 sih4 si h -1 1 4 324.945 1.01 1.39
5 bh3 b h -1 1 3 281.287 4.20 4.29
6 bh b h -1 1 1 84.995 4.17 4.17
7 ch2-trip c h -1 1 2 190.745 -4.53 -4.51
8 sih si h -1 1 1 73.921 -0.36 -0.36
9 si2h6 si h -1 2 6 535.885 -0.90 0.20
10 ch3 c h -1 1 3 307.870 -4.61 -4.57
11 ch4 c h -1 1 4 420.420 -4.89 -4.83
12 b2h6 b h -1 2 6 607.023 0.43 1.15
13 sih3f si h f -1 1 3 1 382.753 -4.66 -4.06
14 ph3 p h -1 1 3 242.267 -0.57 -0.48
15 c2h6 c h -1 2 6 713.080 -9.79 -9.13
16 propane c h -1 3 8 1007.909 -14.98 -13.44
17 ch2-sing c h -1 1 2 181.456 1.68 1.68
18 ch c h -1 1 1 84.221 1.98 1.98
19 h2s h s -1 2 1 183.913 4.22 4.24
20 hs h s -1 1 1 87.731 2.66 2.66
21 c2h5f c h f -1 2 5 1 721.502 -14.93 -13.97
22 ch3nh2 c n h -1 1 1 5 582.301 -5.00 -4.52
23 ch3f c f h -1 1 1 3 422.959 -10.13 -9.79
24 propene c h -1 3 6 861.578 -14.17 -13.24
25 nh3 n h -1 1 3 298.018 0.34 0.36
26 ethanol c o h -1 2 1 6 811.241 -13.68 -12.53
27 ch3nh c n h -1 1 1 4 474.629 -0.58 -0.28
28 c2h4 c h -1 2 4 564.095 -10.09 -9.78
29 methanol c o h -1 1 1 4 513.501 -8.85 -8.42
30 hcl h cl -1 1 1 107.499 3.06 3.06
31 nh2 n h -1 1 2 182.591 3.49 3.49
32 nh n h -1 1 1 83.096 2.31 2.31
33 ch2nh2 c n h -1 1 1 4 482.276 -4.05 -3.75
34 bhf2 b h f -1 1 1 2 410.973 -8.16 -7.78
35 h2o h o -1 2 1 232.974 -3.81 -3.81
36 hf h f -1 1 1 141.640 -5.41 -5.41
37 ch2ch c h -1 2 3 446.081 -5.89 -5.71
38 oh o h -1 1 1 107.208 0.09 0.10
39 propyne c h -1 3 4 705.605 -13.48 -13.06
40 acetaldehyde c o h -1 2 1 4 677.864 -10.70 -10.01
41 allene c h -1 3 4 704.100 -10.15 -9.77
42 sif4 si f -1 1 4 577.780 -23.05 -22.22
43 bf3 b f -1 1 3 470.973 -11.01 -10.74
44 c2h3f c f h -1 2 1 3 573.892 -13.08 -12.59
45 oxirane c o h -1 2 1 4 651.526 -12.64 -11.96
46 ch2f2 c f h -1 1 2 2 437.668 -12.44 -11.97
47 alf3 al f -1 1 3 430.967 -25.88 -25.56
48 bef2 be f -1 1 2 309.099 -13.80 -13.68
49 ch2c c h -1 2 2 359.934 -1.76 -1.68
50 n2h4 h n -1 4 2 438.281 0.09 0.40
51 ch2nh c n h -1 1 1 3 439.441 -3.96 -3.79
52 alf al f -1 1 1 163.780 -11.75 -11.75
53 acetic c o h -1 2 2 4 804.017 -11.79 -10.74
54 c2h2 c h -1 2 2 405.525 -10.38 -10.27
55 h2co h c o -1 2 1 1 374.658 -6.85 -6.70
56 h2cn h c n -1 2 1 1 343.749 -1.18 -1.10
57 bf b f -1 1 1 182.517 -3.24 -3.24
58 becl2 be cl -1 1 2 225.274 8.82 9.19
59 t-hcoh c o h -1 1 1 2 322.477 -1.89 -1.80
60 alcl3 al cl -1 1 3 312.651 3.74 4.87
61 c-hcoh c o h -1 1 1 2 317.647 -1.04 -0.94
62 alcl al cl -1 1 1 122.618 -0.88 -0.87
63 ketene c o h -1 2 1 2 533.462 -4.47 -4.21
64 sif si f -1 1 1 142.710 -8.69 -8.68
65 formic c o h -1 1 2 2 501.899 -7.31 -6.92
66 hcnh c n h -1 1 1 2 336.249 -0.83 -0.76
67 glyoxal c o h -1 2 2 2 635.101 -13.42 -12.67
68 hcof c o f h -1 1 1 1 1 403.743 -8.68 -8.43
69 nh2cl n cl h -1 1 1 2 248.059 1.62 1.79
70 cf4 c f -1 1 4 478.760 -8.65 -8.27
71 hccf c f h -1 2 1 1 398.472 -11.51 -11.32
72 hcn h c n -1 1 1 1 313.418 -5.35 -5.30
73 hnc h c n -1 1 1 1 298.203 -1.20 -1.16
74 cch c h -1 2 1 266.163 -7.06 -7.00
75 hco h c o -1 1 1 1 279.422 -4.35 -4.28
76 co c o -1 1 1 259.727 -5.46 -5.46
77 oxirene c o h -1 2 1 2 456.072 -14.58 -14.17
78 f2co c o f -1 1 1 2 420.636 -5.96 -5.75
79 hocn c o n h -1 1 1 1 1 410.066 -3.06 -2.84
80 hooh h o -1 2 2 269.089 -7.18 -7.05
81 t-n2h2 h n -1 2 2 296.534 0.45 0.52
82 hnco c o n h -1 1 1 1 1 434.737 2.41 2.58
83 c-n2h2 h n -1 2 2 291.135 1.33 1.38
84 cf2 c f -1 1 2 258.782 -3.45 -3.41
85 co2 c o -1 1 2 390.141 -1.21 -1.14
86 fccf c f -1 2 2 386.087 -15.45 -15.18
87 dioxirane c o h -1 1 2 2 410.029 -13.45 -13.10
88 cf c f -1 1 1 132.721 0.46 0.46
89 ssh s h -1 2 1 165.128 7.83 7.97
90 hocl h o cl -1 1 1 1 166.229 -3.63 -3.57
91 nccn n c -1 2 2 502.037 -5.57 -5.32
92 n2 n -1 2 228.485 -1.94 -1.94
93 n2h n h -1 2 1 224.864 2.81 2.83
94 ocs o c s -1 1 1 1 335.747 5.10 5.21
95 sio si o -1 1 1 193.052 -13.32 -13.31
96 clcn cl c n -1 1 1 1 285.447 0.39 0.62
97 hoo h o -1 1 2 175.533 -4.62 -4.59
98 hcno c o n h -1 1 1 1 1 364.971 -1.88 -1.72
99 honc c o n h -1 1 1 1 1 350.149 -2.08 -1.81
100 hno h n o -1 1 1 1 205.890 -4.27 -4.23
101 hof h o f -1 1 1 1 158.653 -8.60 -8.54
102 c-hono h n o -1 1 1 2 312.219 -2.05 -1.90
103 t-hono h n o -1 1 1 2 312.649 -2.47 -2.34
104 cs2 c s -1 1 2 280.778 13.35 13.54
105 hnnn h n -1 1 3 331.785 9.99 10.15
106 cs c s -1 1 1 172.218 4.45 4.45
107 cn c n -1 1 1 181.350 -1.70 -1.70
108 so3 s o -1 1 3 346.943 4.46 4.78
109 ccl2 c cl -1 1 2 177.357 10.49 10.63
110 bn3pi b n -1 1 1 105.815 5.97 5.97
111 so2 s o -1 1 2 260.621 -2.20 -2.09
112 no n o -1 1 1 152.745 -4.18 -4.18
113 so s o -1 1 1 126.465 0.98 0.98
114 n2o n o -1 2 1 270.849 5.64 5.74
115 c-hooo h o -1 1 3 233.089 -8.95 -8.75
116 s2 s -1 2 104.251 11.58 11.58
117 p4 p -1 4 290.578 -11.65 -11.61
118 cl2 cl -1 2 59.750 1.69 1.70
119 o2 o -1 2 120.824 -7.89 -7.89
120 f2 f -1 2 39.042 -10.69 -10.69
121 t-hooo h o -1 1 3 233.297 -9.84 -9.66
122 s2o s o -1 2 1 208.781 6.29 6.45
123 p2 p -1 2 117.593 -4.89 -4.88
124 clf cl f -1 1 1 62.800 -6.56 -6.56
125 no2 n o -1 1 2 227.882 -0.12 -0.07
126 clo cl o -1 1 1 65.447 -0.12 -0.12
127 s3 s -1 3 168.364 15.01 15.27
128 cl2o cl o -1 2 1 101.457 -4.12 -3.98
129 s4-c2v s -1 4 234.348 19.70 20.33
130 of o f -1 1 1 53.075 -5.29 -5.29
131 c2 c -1 2 147.023 -18.81 -18.81
132 oclo o cl -1 2 1 128.120 3.07 3.19
133 f2o f o -1 2 1 93.780 -11.75 -11.67
134 b2 b -1 2 67.459 4.97 4.97
135 fo2 f o -1 1 2 134.721 -12.88 -12.76
136 cloo cl o -1 1 2 126.385 -4.34 -4.13
137 foof f o -1 2 2 152.369 -14.18 -13.93
138 o3 o -1 3 147.428 -15.14 -15.10
139 bn b n -1 1 1 105.239 -7.40 -7.40
140 be2 be -1 2 2.669 18.42 18.55
MD -3.66 -3.45
MAD 6.57 6.46
RMSD 8.43 8.26