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W4-11 results

Density functional: M08HX

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 3.74 3.74
3 alh al h -1 1 1 73.570 1.43 1.43
4 sih4 si h -1 1 4 324.945 -2.95 -2.95
5 bh3 b h -1 1 3 281.287 -0.69 -0.69
6 bh b h -1 1 1 84.995 -0.41 -0.41
7 ch2-trip c h -1 1 2 190.745 1.00 1.00
8 sih si h -1 1 1 73.921 -0.49 -0.49
9 si2h6 si h -1 2 6 535.885 -3.17 -3.13
10 ch3 c h -1 1 3 307.870 -0.75 -0.75
11 ch4 c h -1 1 4 420.420 -1.57 -1.57
12 b2h6 b h -1 2 6 607.023 -4.96 -4.95
13 sih3f si h f -1 1 3 1 382.753 -2.03 -2.03
14 ph3 p h -1 1 3 242.267 0.36 0.36
15 c2h6 c h -1 2 6 713.080 -2.41 -2.41
16 propane c h -1 3 8 1007.909 -3.68 -3.64
17 ch2-sing c h -1 1 2 181.456 -0.89 -0.89
18 ch c h -1 1 1 84.221 0.47 0.47
19 h2s h s -1 2 1 183.913 1.01 1.01
20 hs h s -1 1 1 87.731 1.23 1.23
21 c2h5f c h f -1 2 5 1 721.502 -2.97 -2.96
22 ch3nh2 c n h -1 1 1 5 582.301 0.97 0.97
23 ch3f c f h -1 1 1 3 422.959 -2.11 -2.11
24 propene c h -1 3 6 861.578 -4.05 -4.03
25 nh3 n h -1 1 3 298.018 1.56 1.56
26 ethanol c o h -1 2 1 6 811.241 -2.58 -2.56
27 ch3nh c n h -1 1 1 4 474.629 0.56 0.56
28 c2h4 c h -1 2 4 564.095 -3.49 -3.49
29 methanol c o h -1 1 1 4 513.501 -1.46 -1.46
30 hcl h cl -1 1 1 107.499 -0.35 -0.35
31 nh2 n h -1 1 2 182.591 0.67 0.67
32 nh n h -1 1 1 83.096 1.40 1.40
33 ch2nh2 c n h -1 1 1 4 482.276 2.22 2.22
34 bhf2 b h f -1 1 1 2 410.973 -2.56 -2.56
35 h2o h o -1 2 1 232.974 -1.01 -1.01
36 hf h f -1 1 1 141.640 -1.77 -1.77
37 ch2ch c h -1 2 3 446.081 -2.87 -2.86
38 oh o h -1 1 1 107.208 -0.41 -0.41
39 propyne c h -1 3 4 705.605 -3.85 -3.83
40 acetaldehyde c o h -1 2 1 4 677.864 -2.84 -2.83
41 allene c h -1 3 4 704.100 -2.34 -2.32
42 sif4 si f -1 1 4 577.780 -2.17 -2.17
43 bf3 b f -1 1 3 470.973 -2.32 -2.32
44 c2h3f c f h -1 2 1 3 573.892 -3.42 -3.42
45 oxirane c o h -1 2 1 4 651.526 -1.42 -1.42
46 ch2f2 c f h -1 1 2 2 437.668 -2.94 -2.94
47 alf3 al f -1 1 3 430.967 -0.80 -0.80
48 bef2 be f -1 1 2 309.099 -0.83 -0.83
49 ch2c c h -1 2 2 359.934 -1.41 -1.41
50 n2h4 h n -1 4 2 438.281 4.77 4.77
51 ch2nh c n h -1 1 1 3 439.441 -0.67 -0.67
52 alf al f -1 1 1 163.780 -0.68 -0.68
53 acetic c o h -1 2 2 4 804.017 -2.53 -2.51
54 c2h2 c h -1 2 2 405.525 -4.11 -4.10
55 h2co h c o -1 2 1 1 374.658 -2.54 -2.54
56 h2cn h c n -1 2 1 1 343.749 -1.21 -1.21
57 bf b f -1 1 1 182.517 -1.60 -1.60
58 becl2 be cl -1 1 2 225.274 -1.12 -1.12
59 t-hcoh c o h -1 1 1 2 322.477 0.08 0.08
60 alcl3 al cl -1 1 3 312.651 -2.36 -2.36
61 c-hcoh c o h -1 1 1 2 317.647 0.15 0.15
62 alcl al cl -1 1 1 122.618 -1.66 -1.66
63 ketene c o h -1 2 1 2 533.462 -0.75 -0.74
64 sif si f -1 1 1 142.710 -0.46 -0.46
65 formic c o h -1 1 2 2 501.899 -2.08 -2.08
66 hcnh c n h -1 1 1 2 336.249 -0.41 -0.41
67 glyoxal c o h -1 2 2 2 635.101 -4.55 -4.55
68 hcof c o f h -1 1 1 1 1 403.743 -3.22 -3.22
69 nh2cl n cl h -1 1 1 2 248.059 2.80 2.80
70 cf4 c f -1 1 4 478.760 -3.98 -3.98
71 hccf c f h -1 2 1 1 398.472 -2.96 -2.95
72 hcn h c n -1 1 1 1 313.418 -2.01 -2.01
73 hnc h c n -1 1 1 1 298.203 1.55 1.55
74 cch c h -1 2 1 266.163 -6.22 -6.22
75 hco h c o -1 1 1 1 279.422 -2.10 -2.10
76 co c o -1 1 1 259.727 -1.42 -1.42
77 oxirene c o h -1 2 1 2 456.072 -2.43 -2.43
78 f2co c o f -1 1 1 2 420.636 -2.93 -2.93
79 hocn c o n h -1 1 1 1 1 410.066 -0.38 -0.38
80 hooh h o -1 2 2 269.089 -1.17 -1.17
81 t-n2h2 h n -1 2 2 296.534 1.65 1.65
82 hnco c o n h -1 1 1 1 1 434.737 0.72 0.72
83 c-n2h2 h n -1 2 2 291.135 1.75 1.75
84 cf2 c f -1 1 2 258.782 -1.92 -1.92
85 co2 c o -1 1 2 390.141 -2.92 -2.92
86 fccf c f -1 2 2 386.087 -2.24 -2.23
87 dioxirane c o h -1 1 2 2 410.029 -3.60 -3.60
88 cf c f -1 1 1 132.721 -0.40 -0.40
89 ssh s h -1 2 1 165.128 3.26 3.26
90 hocl h o cl -1 1 1 1 166.229 0.90 0.90
91 nccn n c -1 2 2 502.037 -3.36 -3.35
92 n2 n -1 2 228.485 0.55 0.55
93 n2h n h -1 2 1 224.864 2.05 2.05
94 ocs o c s -1 1 1 1 335.747 -1.42 -1.42
95 sio si o -1 1 1 193.052 -7.27 -7.27
96 clcn cl c n -1 1 1 1 285.447 -0.94 -0.94
97 hoo h o -1 1 2 175.533 -0.03 -0.03
98 hcno c o n h -1 1 1 1 1 364.971 0.25 0.25
99 honc c o n h -1 1 1 1 1 350.149 2.00 2.00
100 hno h n o -1 1 1 1 205.890 -0.58 -0.58
101 hof h o f -1 1 1 1 158.653 -2.48 -2.48
102 c-hono h n o -1 1 1 2 312.219 -1.17 -1.17
103 t-hono h n o -1 1 1 2 312.649 -1.88 -1.88
104 cs2 c s -1 1 2 280.778 -2.05 -2.05
105 hnnn h n -1 1 3 331.785 3.20 3.20
106 cs c s -1 1 1 172.218 -4.56 -4.56
107 cn c n -1 1 1 181.350 -8.39 -8.39
108 so3 s o -1 1 3 346.943 -12.15 -12.15
109 ccl2 c cl -1 1 2 177.357 -1.91 -1.91
110 bn3pi b n -1 1 1 105.815 -2.65 -2.65
111 so2 s o -1 1 2 260.621 -8.59 -8.59
112 no n o -1 1 1 152.745 -0.31 -0.31
113 so s o -1 1 1 126.465 0.44 0.44
114 n2o n o -1 2 1 270.849 -0.28 -0.28
115 c-hooo h o -1 1 3 233.089 -5.55 -5.55
116 s2 s -1 2 104.251 3.17 3.17
117 p4 p -1 4 290.578 2.06 2.06
118 cl2 cl -1 2 59.750 1.78 1.78
119 o2 o -1 2 120.824 -0.53 -0.53
120 f2 f -1 2 39.042 -5.72 -5.72
121 t-hooo h o -1 1 3 233.297 -7.86 -7.86
122 s2o s o -1 2 1 208.781 -6.25 -6.25
123 p2 p -1 2 117.593 -3.79 -3.79
124 clf cl f -1 1 1 62.800 1.18 1.18
125 no2 n o -1 1 2 227.882 -2.77 -2.77
126 clo cl o -1 1 1 65.447 0.42 0.42
127 s3 s -1 3 168.364 -2.80 -2.80
128 cl2o cl o -1 2 1 101.457 1.17 1.17
129 s4-c2v s -1 4 234.348 -9.06 -9.06
130 of o f -1 1 1 53.075 -1.24 -1.24
131 c2 c -1 2 147.023 -35.66 -35.66
132 oclo o cl -1 2 1 128.120 -6.39 -6.39
133 f2o f o -1 2 1 93.780 -3.96 -3.96
134 b2 b -1 2 67.459 -16.21 -16.21
135 fo2 f o -1 1 2 134.721 -11.96 -11.96
136 cloo cl o -1 1 2 126.385 -7.43 -7.43
137 foof f o -1 2 2 152.369 -14.07 -14.07
138 o3 o -1 3 147.428 -16.34 -16.34
139 bn b n -1 1 1 105.239 -24.02 -24.02
140 be2 be -1 2 2.669 0.11 0.11
MD -2.36 -2.36
MAD 3.12 3.11
RMSD 5.37 5.37