back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to W4-11 main page   back to M05 main page

W4-11 results

Density functional: M05

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 -0.38 -0.38
2 alh3 al h -1 1 3 213.169 -1.33 -1.24
3 alh al h -1 1 1 73.570 -0.00 0.00
4 sih4 si h -1 1 4 324.945 -2.70 -2.48
5 bh3 b h -1 1 3 281.287 1.95 2.01
6 bh b h -1 1 1 84.995 -1.29 -1.29
7 ch2-trip c h -1 1 2 190.745 1.46 1.47
8 sih si h -1 1 1 73.921 0.93 0.93
9 si2h6 si h -1 2 6 535.885 -4.17 -3.46
10 ch3 c h -1 1 3 307.870 2.04 2.06
11 ch4 c h -1 1 4 420.420 0.87 0.90
12 b2h6 b h -1 2 6 607.023 -0.64 -0.20
13 sih3f si h f -1 1 3 1 382.753 -3.67 -3.32
14 ph3 p h -1 1 3 242.267 -1.76 -1.71
15 c2h6 c h -1 2 6 713.080 0.87 1.27
16 propane c h -1 3 8 1007.909 0.14 1.14
17 ch2-sing c h -1 1 2 181.456 1.10 1.11
18 ch c h -1 1 1 84.221 0.38 0.38
19 h2s h s -1 2 1 183.913 -2.03 -2.02
20 hs h s -1 1 1 87.731 -0.65 -0.64
21 c2h5f c h f -1 2 5 1 721.502 0.74 1.34
22 ch3nh2 c n h -1 1 1 5 582.301 -0.59 -0.31
23 ch3f c f h -1 1 1 3 422.959 0.86 1.05
24 propene c h -1 3 6 861.578 -1.53 -0.91
25 nh3 n h -1 1 3 298.018 -1.41 -1.40
26 ethanol c o h -1 2 1 6 811.241 -1.73 -1.00
27 ch3nh c n h -1 1 1 4 474.629 2.42 2.59
28 c2h4 c h -1 2 4 564.095 -1.64 -1.45
29 methanol c o h -1 1 1 4 513.501 -1.31 -1.08
30 hcl h cl -1 1 1 107.499 -0.00 0.00
31 nh2 n h -1 1 2 182.591 0.49 0.50
32 nh n h -1 1 1 83.096 1.15 1.15
33 ch2nh2 c n h -1 1 1 4 482.276 1.48 1.67
34 bhf2 b h f -1 1 1 2 410.973 -0.01 0.20
35 h2o h o -1 2 1 232.974 -3.16 -3.16
36 hf h f -1 1 1 141.640 -1.31 -1.31
37 ch2ch c h -1 2 3 446.081 1.02 1.14
38 oh o h -1 1 1 107.208 -1.28 -1.28
39 propyne c h -1 3 4 705.605 -0.46 -0.17
40 acetaldehyde c o h -1 2 1 4 677.864 0.88 1.31
41 allene c h -1 3 4 704.100 -0.30 -0.02
42 sif4 si f -1 1 4 577.780 -11.33 -10.87
43 bf3 b f -1 1 3 470.973 -0.58 -0.43
44 c2h3f c f h -1 2 1 3 573.892 -0.52 -0.20
45 oxirane c o h -1 2 1 4 651.526 5.02 5.41
46 ch2f2 c f h -1 1 2 2 437.668 1.27 1.52
47 alf3 al f -1 1 3 430.967 -5.91 -5.72
48 bef2 be f -1 1 2 309.099 -1.23 -1.16
49 ch2c c h -1 2 2 359.934 0.58 0.62
50 n2h4 h n -1 4 2 438.281 -1.85 -1.67
51 ch2nh c n h -1 1 1 3 439.441 -1.61 -1.51
52 alf al f -1 1 1 163.780 -1.37 -1.37
53 acetic c o h -1 2 2 4 804.017 -0.10 0.60
54 c2h2 c h -1 2 2 405.525 -2.11 -2.04
55 h2co h c o -1 2 1 1 374.658 -0.05 0.04
56 h2cn h c n -1 2 1 1 343.749 0.92 0.96
57 bf b f -1 1 1 182.517 -0.23 -0.23
58 becl2 be cl -1 1 2 225.274 3.44 3.65
59 t-hcoh c o h -1 1 1 2 322.477 -0.18 -0.13
60 alcl3 al cl -1 1 3 312.651 1.01 1.64
61 c-hcoh c o h -1 1 1 2 317.647 -0.01 0.04
62 alcl al cl -1 1 1 122.618 0.88 0.88
63 ketene c o h -1 2 1 2 533.462 4.47 4.66
64 sif si f -1 1 1 142.710 -1.02 -1.02
65 formic c o h -1 1 2 2 501.899 0.21 0.43
66 hcnh c n h -1 1 1 2 336.249 0.49 0.54
67 glyoxal c o h -1 2 2 2 635.101 -1.27 -0.82
68 hcof c o f h -1 1 1 1 1 403.743 2.07 2.20
69 nh2cl n cl h -1 1 1 2 248.059 -1.09 -1.00
70 cf4 c f -1 1 4 478.760 2.26 2.46
71 hccf c f h -1 2 1 1 398.472 2.81 2.93
72 hcn h c n -1 1 1 1 313.418 -3.05 -3.02
73 hnc h c n -1 1 1 1 298.203 -0.79 -0.76
74 cch c h -1 2 1 266.163 -2.03 -1.99
75 hco h c o -1 1 1 1 279.422 0.75 0.79
76 co c o -1 1 1 259.727 -2.23 -2.23
77 oxirene c o h -1 2 1 2 456.072 1.64 1.88
78 f2co c o f -1 1 1 2 420.636 4.79 4.91
79 hocn c o n h -1 1 1 1 1 410.066 0.62 0.75
80 hooh h o -1 2 2 269.089 -8.04 -7.96
81 t-n2h2 h n -1 2 2 296.534 -3.48 -3.43
82 hnco c o n h -1 1 1 1 1 434.737 6.66 6.77
83 c-n2h2 h n -1 2 2 291.135 -3.48 -3.45
84 cf2 c f -1 1 2 258.782 2.90 2.92
85 co2 c o -1 1 2 390.141 6.75 6.79
86 fccf c f -1 2 2 386.087 6.39 6.56
87 dioxirane c o h -1 1 2 2 410.029 -3.50 -3.31
88 cf c f -1 1 1 132.721 2.54 2.54
89 ssh s h -1 2 1 165.128 0.93 1.00
90 hocl h o cl -1 1 1 1 166.229 -4.37 -4.34
91 nccn n c -1 2 2 502.037 -4.01 -3.85
92 n2 n -1 2 228.485 -5.57 -5.57
93 n2h n h -1 2 1 224.864 -1.11 -1.10
94 ocs o c s -1 1 1 1 335.747 5.65 5.72
95 sio si o -1 1 1 193.052 -5.79 -5.79
96 clcn cl c n -1 1 1 1 285.447 1.63 1.76
97 hoo h o -1 1 2 175.533 -3.20 -3.18
98 hcno c o n h -1 1 1 1 1 364.971 6.83 6.94
99 honc c o n h -1 1 1 1 1 350.149 1.70 1.85
100 hno h n o -1 1 1 1 205.890 -4.46 -4.44
101 hof h o f -1 1 1 1 158.653 -8.45 -8.42
102 c-hono h n o -1 1 1 2 312.219 -1.47 -1.39
103 t-hono h n o -1 1 1 2 312.649 -1.57 -1.48
104 cs2 c s -1 1 2 280.778 4.49 4.59
105 hnnn h n -1 1 3 331.785 6.50 6.60
106 cs c s -1 1 1 172.218 -2.44 -2.43
107 cn c n -1 1 1 181.350 -1.78 -1.78
108 so3 s o -1 1 3 346.943 -0.19 -0.02
109 ccl2 c cl -1 1 2 177.357 6.59 6.67
110 bn3pi b n -1 1 1 105.815 -2.15 -2.15
111 so2 s o -1 1 2 260.621 -5.18 -5.12
112 no n o -1 1 1 152.745 -2.57 -2.57
113 so s o -1 1 1 126.465 -1.89 -1.89
114 n2o n o -1 2 1 270.849 6.91 6.96
115 c-hooo h o -1 1 3 233.089 -6.47 -6.36
116 s2 s -1 2 104.251 2.16 2.16
117 p4 p -1 4 290.578 20.90 20.93
118 cl2 cl -1 2 59.750 1.20 1.20
119 o2 o -1 2 120.824 0.91 0.91
120 f2 f -1 2 39.042 -10.67 -10.67
121 t-hooo h o -1 1 3 233.297 -6.63 -6.51
122 s2o s o -1 2 1 208.781 -1.68 -1.59
123 p2 p -1 2 117.593 -3.23 -3.22
124 clf cl f -1 1 1 62.800 -3.86 -3.86
125 no2 n o -1 1 2 227.882 4.59 4.62
126 clo cl o -1 1 1 65.447 -0.79 -0.79
127 s3 s -1 3 168.364 1.55 1.69
128 cl2o cl o -1 2 1 101.457 -5.63 -5.56
129 s4-c2v s -1 4 234.348 1.22 1.57
130 of o f -1 1 1 53.075 -4.44 -4.44
131 c2 c -1 2 147.023 -18.42 -18.42
132 oclo o cl -1 2 1 128.120 1.84 1.91
133 f2o f o -1 2 1 93.780 -10.98 -10.94
134 b2 b -1 2 67.459 -4.54 -4.54
135 fo2 f o -1 1 2 134.721 -5.20 -5.13
136 cloo cl o -1 1 2 126.385 -1.86 -1.74
137 foof f o -1 2 2 152.369 -9.86 -9.72
138 o3 o -1 3 147.428 -10.65 -10.62
139 bn b n -1 1 1 105.239 -12.25 -12.25
140 be2 be -1 2 2.669 2.22 2.29
MD -0.78 -0.65
MAD 2.99 2.99
RMSD 4.46 4.45