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W4-11 results

Density functional: M062X

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 -1.58 -1.58
2 alh3 al h -1 1 3 213.169 -4.83 -4.83
3 alh al h -1 1 1 73.570 -0.71 -0.71
4 sih4 si h -1 1 4 324.945 -4.05 -4.05
5 bh3 b h -1 1 3 281.287 1.23 1.23
6 bh b h -1 1 1 84.995 -0.90 -0.90
7 ch2-trip c h -1 1 2 190.745 1.56 1.56
8 sih si h -1 1 1 73.921 0.65 0.65
9 si2h6 si h -1 2 6 535.885 -6.25 -6.21
10 ch3 c h -1 1 3 307.870 -1.82 -1.82
11 ch4 c h -1 1 4 420.420 -2.65 -2.65
12 b2h6 b h -1 2 6 607.023 1.38 1.39
13 sih3f si h f -1 1 3 1 382.753 -2.75 -2.75
14 ph3 p h -1 1 3 242.267 0.50 0.50
15 c2h6 c h -1 2 6 713.080 -3.36 -3.36
16 propane c h -1 3 8 1007.909 -4.30 -4.26
17 ch2-sing c h -1 1 2 181.456 -2.71 -2.71
18 ch c h -1 1 1 84.221 -1.11 -1.11
19 h2s h s -1 2 1 183.913 -1.97 -1.97
20 hs h s -1 1 1 87.731 -0.26 -0.26
21 c2h5f c h f -1 2 5 1 721.502 -2.22 -2.21
22 ch3nh2 c n h -1 1 1 5 582.301 -2.43 -2.43
23 ch3f c f h -1 1 1 3 422.959 -1.38 -1.38
24 propene c h -1 3 6 861.578 -3.31 -3.28
25 nh3 n h -1 1 3 298.018 -2.73 -2.73
26 ethanol c o h -1 2 1 6 811.241 -2.62 -2.59
27 ch3nh c n h -1 1 1 4 474.629 -1.59 -1.59
28 c2h4 c h -1 2 4 564.095 -2.80 -2.80
29 methanol c o h -1 1 1 4 513.501 -1.69 -1.69
30 hcl h cl -1 1 1 107.499 -1.76 -1.76
31 nh2 n h -1 1 2 182.591 -2.12 -2.12
32 nh n h -1 1 1 83.096 -0.13 -0.13
33 ch2nh2 c n h -1 1 1 4 482.276 -1.39 -1.38
34 bhf2 b h f -1 1 1 2 410.973 2.27 2.28
35 h2o h o -1 2 1 232.974 -2.69 -2.69
36 hf h f -1 1 1 141.640 -2.58 -2.58
37 ch2ch c h -1 2 3 446.081 -1.11 -1.10
38 oh o h -1 1 1 107.208 -1.03 -1.03
39 propyne c h -1 3 4 705.605 -1.27 -1.25
40 acetaldehyde c o h -1 2 1 4 677.864 -2.26 -2.25
41 allene c h -1 3 4 704.100 -0.42 -0.39
42 sif4 si f -1 1 4 577.780 -1.57 -1.57
43 bf3 b f -1 1 3 470.973 3.30 3.30
44 c2h3f c f h -1 2 1 3 573.892 -1.04 -1.03
45 oxirane c o h -1 2 1 4 651.526 1.19 1.20
46 ch2f2 c f h -1 1 2 2 437.668 -0.17 -0.17
47 alf3 al f -1 1 3 430.967 -5.42 -5.41
48 bef2 be f -1 1 2 309.099 0.60 0.60
49 ch2c c h -1 2 2 359.934 -1.21 -1.21
50 n2h4 h n -1 4 2 438.281 -1.73 -1.73
51 ch2nh c n h -1 1 1 3 439.441 -2.45 -2.45
52 alf al f -1 1 1 163.780 0.26 0.26
53 acetic c o h -1 2 2 4 804.017 -1.15 -1.12
54 c2h2 c h -1 2 2 405.525 -1.56 -1.56
55 h2co h c o -1 2 1 1 374.658 -1.93 -1.93
56 h2cn h c n -1 2 1 1 343.749 -1.92 -1.92
57 bf b f -1 1 1 182.517 0.85 0.85
58 becl2 be cl -1 1 2 225.274 3.33 3.33
59 t-hcoh c o h -1 1 1 2 322.477 -0.83 -0.83
60 alcl3 al cl -1 1 3 312.651 -1.86 -1.86
61 c-hcoh c o h -1 1 1 2 317.647 -0.84 -0.84
62 alcl al cl -1 1 1 122.618 0.88 0.88
63 ketene c o h -1 2 1 2 533.462 1.06 1.06
64 sif si f -1 1 1 142.710 1.26 1.26
65 formic c o h -1 1 2 2 501.899 -0.61 -0.61
66 hcnh c n h -1 1 1 2 336.249 -1.78 -1.78
67 glyoxal c o h -1 2 2 2 635.101 -2.21 -2.20
68 hcof c o f h -1 1 1 1 1 403.743 -0.70 -0.70
69 nh2cl n cl h -1 1 1 2 248.059 -1.15 -1.15
70 cf4 c f -1 1 4 478.760 2.14 2.14
71 hccf c f h -1 2 1 1 398.472 1.74 1.75
72 hcn h c n -1 1 1 1 313.418 -2.11 -2.11
73 hnc h c n -1 1 1 1 298.203 0.34 0.34
74 cch c h -1 2 1 266.163 0.06 0.06
75 hco h c o -1 1 1 1 279.422 -1.29 -1.29
76 co c o -1 1 1 259.727 -0.63 -0.63
77 oxirene c o h -1 2 1 2 456.072 0.47 0.47
78 f2co c o f -1 1 1 2 420.636 1.44 1.44
79 hocn c o n h -1 1 1 1 1 410.066 0.64 0.64
80 hooh h o -1 2 2 269.089 -2.80 -2.80
81 t-n2h2 h n -1 2 2 296.534 -3.25 -3.25
82 hnco c o n h -1 1 1 1 1 434.737 0.85 0.85
83 c-n2h2 h n -1 2 2 291.135 -3.37 -3.37
84 cf2 c f -1 1 2 258.782 0.31 0.31
85 co2 c o -1 1 2 390.141 -0.22 -0.22
86 fccf c f -1 2 2 386.087 4.71 4.71
87 dioxirane c o h -1 1 2 2 410.029 -1.75 -1.75
88 cf c f -1 1 1 132.721 0.82 0.82
89 ssh s h -1 2 1 165.128 0.33 0.33
90 hocl h o cl -1 1 1 1 166.229 -0.83 -0.83
91 nccn n c -1 2 2 502.037 -2.36 -2.36
92 n2 n -1 2 228.485 -2.36 -2.36
93 n2h n h -1 2 1 224.864 -1.38 -1.38
94 ocs o c s -1 1 1 1 335.747 0.53 0.53
95 sio si o -1 1 1 193.052 -2.24 -2.24
96 clcn cl c n -1 1 1 1 285.447 -0.36 -0.36
97 hoo h o -1 1 2 175.533 -1.23 -1.23
98 hcno c o n h -1 1 1 1 1 364.971 -0.88 -0.88
99 honc c o n h -1 1 1 1 1 350.149 2.03 2.03
100 hno h n o -1 1 1 1 205.890 -3.85 -3.85
101 hof h o f -1 1 1 1 158.653 -3.79 -3.79
102 c-hono h n o -1 1 1 2 312.219 -3.56 -3.56
103 t-hono h n o -1 1 1 2 312.649 -4.13 -4.13
104 cs2 c s -1 1 2 280.778 -0.37 -0.37
105 hnnn h n -1 1 3 331.785 -1.56 -1.56
106 cs c s -1 1 1 172.218 -3.26 -3.26
107 cn c n -1 1 1 181.350 -4.88 -4.88
108 so3 s o -1 1 3 346.943 -9.12 -9.12
109 ccl2 c cl -1 1 2 177.357 -1.05 -1.05
110 bn3pi b n -1 1 1 105.815 -31.17 -31.17
111 so2 s o -1 1 2 260.621 -7.64 -7.64
112 no n o -1 1 1 152.745 -1.64 -1.64
113 so s o -1 1 1 126.465 -0.78 -0.78
114 n2o n o -1 2 1 270.849 -3.07 -3.07
115 c-hooo h o -1 1 3 233.089 -5.73 -5.73
116 s2 s -1 2 104.251 1.02 1.02
117 p4 p -1 4 290.578 17.49 17.49
118 cl2 cl -1 2 59.750 0.37 0.37
119 o2 o -1 2 120.824 0.36 0.36
120 f2 f -1 2 39.042 -6.38 -6.38
121 t-hooo h o -1 1 3 233.297 -8.19 -8.19
122 s2o s o -1 2 1 208.781 -6.53 -6.53
123 p2 p -1 2 117.593 2.68 2.68
124 clf cl f -1 1 1 62.800 -0.42 -0.42
125 no2 n o -1 1 2 227.882 -4.39 -4.39
126 clo cl o -1 1 1 65.447 -0.77 -0.77
127 s3 s -1 3 168.364 -4.74 -4.74
128 cl2o cl o -1 2 1 101.457 -0.18 -0.18
129 s4-c2v s -1 4 234.348 -10.70 -10.70
130 of o f -1 1 1 53.075 -2.44 -2.44
131 c2 c -1 2 147.023 -29.13 -29.13
132 oclo o cl -1 2 1 128.120 -6.64 -6.64
133 f2o f o -1 2 1 93.780 -5.45 -5.45
134 b2 b -1 2 67.459 -7.23 -7.23
135 fo2 f o -1 1 2 134.721 -11.54 -11.54
136 cloo cl o -1 1 2 126.385 -6.39 -6.39
137 foof f o -1 2 2 152.369 -14.99 -14.98
138 o3 o -1 3 147.428 -18.64 -18.64
139 bn b n -1 1 1 105.239 -19.47 -19.47
140 be2 be -1 2 2.669 -0.30 -0.30
MD -2.32 -2.32
MAD 3.16 3.16
RMSD 5.62 5.62