back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to W4-11 main page   back to M052X main page

W4-11 results

Density functional: M052X

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 -2.26 -2.26
2 alh3 al h -1 1 3 213.169 -7.74 -7.73
3 alh al h -1 1 1 73.570 -1.56 -1.56
4 sih4 si h -1 1 4 324.945 -8.33 -8.32
5 bh3 b h -1 1 3 281.287 0.10 0.10
6 bh b h -1 1 1 84.995 -1.74 -1.74
7 ch2-trip c h -1 1 2 190.745 -2.08 -2.08
8 sih si h -1 1 1 73.921 -1.06 -1.06
9 si2h6 si h -1 2 6 535.885 -11.79 -11.68
10 ch3 c h -1 1 3 307.870 -1.17 -1.17
11 ch4 c h -1 1 4 420.420 -1.92 -1.92
12 b2h6 b h -1 2 6 607.023 -3.26 -3.22
13 sih3f si h f -1 1 3 1 382.753 -3.48 -3.47
14 ph3 p h -1 1 3 242.267 -0.49 -0.49
15 c2h6 c h -1 2 6 713.080 -2.05 -2.02
16 propane c h -1 3 8 1007.909 -2.42 -2.28
17 ch2-sing c h -1 1 2 181.456 -2.97 -2.97
18 ch c h -1 1 1 84.221 -1.74 -1.74
19 h2s h s -1 2 1 183.913 -0.90 -0.90
20 hs h s -1 1 1 87.731 0.60 0.60
21 c2h5f c h f -1 2 5 1 721.502 0.11 0.17
22 ch3nh2 c n h -1 1 1 5 582.301 -1.33 -1.32
23 ch3f c f h -1 1 1 3 422.959 0.23 0.23
24 propene c h -1 3 6 861.578 -1.86 -1.76
25 nh3 n h -1 1 3 298.018 -1.69 -1.69
26 ethanol c o h -1 2 1 6 811.241 -1.93 -1.84
27 ch3nh c n h -1 1 1 4 474.629 -0.22 -0.21
28 c2h4 c h -1 2 4 564.095 -1.83 -1.81
29 methanol c o h -1 1 1 4 513.501 -1.62 -1.61
30 hcl h cl -1 1 1 107.499 -1.40 -1.40
31 nh2 n h -1 1 2 182.591 -1.29 -1.29
32 nh n h -1 1 1 83.096 -0.09 -0.09
33 ch2nh2 c n h -1 1 1 4 482.276 0.45 0.46
34 bhf2 b h f -1 1 1 2 410.973 5.48 5.49
35 h2o h o -1 2 1 232.974 -2.59 -2.59
36 hf h f -1 1 1 141.640 -1.44 -1.44
37 ch2ch c h -1 2 3 446.081 -1.47 -1.46
38 oh o h -1 1 1 107.208 -1.30 -1.30
39 propyne c h -1 3 4 705.605 -2.24 -2.18
40 acetaldehyde c o h -1 2 1 4 677.864 -2.83 -2.79
41 allene c h -1 3 4 704.100 -0.35 -0.28
42 sif4 si f -1 1 4 577.780 8.22 8.23
43 bf3 b f -1 1 3 470.973 8.25 8.25
44 c2h3f c f h -1 2 1 3 573.892 0.20 0.24
45 oxirane c o h -1 2 1 4 651.526 -0.19 -0.17
46 ch2f2 c f h -1 1 2 2 437.668 2.05 2.06
47 alf3 al f -1 1 3 430.967 2.54 2.56
48 bef2 be f -1 1 2 309.099 5.02 5.02
49 ch2c c h -1 2 2 359.934 -1.29 -1.29
50 n2h4 h n -1 4 2 438.281 -1.07 -1.06
51 ch2nh c n h -1 1 1 3 439.441 -2.33 -2.32
52 alf al f -1 1 1 163.780 3.26 3.26
53 acetic c o h -1 2 2 4 804.017 -2.10 -2.00
54 c2h2 c h -1 2 2 405.525 -2.89 -2.88
55 h2co h c o -1 2 1 1 374.658 -3.29 -3.28
56 h2cn h c n -1 2 1 1 343.749 -1.25 -1.25
57 bf b f -1 1 1 182.517 2.02 2.02
58 becl2 be cl -1 1 2 225.274 2.72 2.73
59 t-hcoh c o h -1 1 1 2 322.477 -2.07 -2.07
60 alcl3 al cl -1 1 3 312.651 -1.51 -1.49
61 c-hcoh c o h -1 1 1 2 317.647 -2.48 -2.48
62 alcl al cl -1 1 1 122.618 1.99 1.99
63 ketene c o h -1 2 1 2 533.462 -0.69 -0.66
64 sif si f -1 1 1 142.710 3.84 3.84
65 formic c o h -1 1 2 2 501.899 -2.26 -2.25
66 hcnh c n h -1 1 1 2 336.249 -1.59 -1.58
67 glyoxal c o h -1 2 2 2 635.101 -5.40 -5.37
68 hcof c o f h -1 1 1 1 1 403.743 -1.19 -1.19
69 nh2cl n cl h -1 1 1 2 248.059 -1.31 -1.31
70 cf4 c f -1 1 4 478.760 3.85 3.85
71 hccf c f h -1 2 1 1 398.472 -0.93 -0.91
72 hcn h c n -1 1 1 1 313.418 -3.53 -3.53
73 hnc h c n -1 1 1 1 298.203 -1.42 -1.42
74 cch c h -1 2 1 266.163 -5.91 -5.91
75 hco h c o -1 1 1 1 279.422 -2.67 -2.67
76 co c o -1 1 1 259.727 -3.04 -3.04
77 oxirene c o h -1 2 1 2 456.072 -2.45 -2.43
78 f2co c o f -1 1 1 2 420.636 0.57 0.57
79 hocn c o n h -1 1 1 1 1 410.066 -2.79 -2.79
80 hooh h o -1 2 2 269.089 -5.54 -5.54
81 t-n2h2 h n -1 2 2 296.534 -4.09 -4.08
82 hnco c o n h -1 1 1 1 1 434.737 -0.91 -0.90
83 c-n2h2 h n -1 2 2 291.135 -4.57 -4.57
84 cf2 c f -1 1 2 258.782 0.03 0.03
85 co2 c o -1 1 2 390.141 -3.26 -3.25
86 fccf c f -1 2 2 386.087 0.81 0.83
87 dioxirane c o h -1 1 2 2 410.029 -6.59 -6.59
88 cf c f -1 1 1 132.721 1.26 1.26
89 ssh s h -1 2 1 165.128 2.98 2.98
90 hocl h o cl -1 1 1 1 166.229 -2.10 -2.10
91 nccn n c -1 2 2 502.037 -6.64 -6.62
92 n2 n -1 2 228.485 -3.58 -3.58
93 n2h n h -1 2 1 224.864 -1.70 -1.70
94 ocs o c s -1 1 1 1 335.747 -0.70 -0.70
95 sio si o -1 1 1 193.052 -0.94 -0.94
96 clcn cl c n -1 1 1 1 285.447 -2.81 -2.81
97 hoo h o -1 1 2 175.533 -3.26 -3.26
98 hcno c o n h -1 1 1 1 1 364.971 -3.94 -3.92
99 honc c o n h -1 1 1 1 1 350.149 -2.72 -2.71
100 hno h n o -1 1 1 1 205.890 -6.85 -6.85
101 hof h o f -1 1 1 1 158.653 -6.42 -6.42
102 c-hono h n o -1 1 1 2 312.219 -6.85 -6.85
103 t-hono h n o -1 1 1 2 312.649 -7.38 -7.37
104 cs2 c s -1 1 2 280.778 0.92 0.92
105 hnnn h n -1 1 3 331.785 -3.88 -3.87
106 cs c s -1 1 1 172.218 -3.03 -3.03
107 cn c n -1 1 1 181.350 -8.96 -8.96
108 so3 s o -1 1 3 346.943 -11.25 -11.25
109 ccl2 c cl -1 1 2 177.357 -2.59 -2.59
110 bn3pi b n -1 1 1 105.815 -1.64 -1.64
111 so2 s o -1 1 2 260.621 -8.57 -8.57
112 no n o -1 1 1 152.745 -3.37 -3.37
113 so s o -1 1 1 126.465 0.58 0.58
114 n2o n o -1 2 1 270.849 -6.19 -6.19
115 c-hooo h o -1 1 3 233.089 -9.70 -9.70
116 s2 s -1 2 104.251 4.70 4.70
117 p4 p -1 4 290.578 17.21 17.21
118 cl2 cl -1 2 59.750 -0.24 -0.24
119 o2 o -1 2 120.824 -1.51 -1.51
120 f2 f -1 2 39.042 -9.73 -9.73
121 t-hooo h o -1 1 3 233.297 -11.99 -11.98
122 s2o s o -1 2 1 208.781 -5.14 -5.14
123 p2 p -1 2 117.593 5.14 5.14
124 clf cl f -1 1 1 62.800 -0.65 -0.65
125 no2 n o -1 1 2 227.882 -6.86 -6.86
126 clo cl o -1 1 1 65.447 -1.50 -1.50
127 s3 s -1 3 168.364 -1.26 -1.26
128 cl2o cl o -1 2 1 101.457 -2.31 -2.31
129 s4-c2v s -1 4 234.348 -5.63 -5.63
130 of o f -1 1 1 53.075 -3.62 -3.62
131 c2 c -1 2 147.023 -35.54 -35.54
132 oclo o cl -1 2 1 128.120 -7.03 -7.03
133 f2o f o -1 2 1 93.780 -9.14 -9.14
134 b2 b -1 2 67.459 -10.19 -10.19
135 fo2 f o -1 1 2 134.721 -14.25 -14.25
136 cloo cl o -1 1 2 126.385 -8.58 -8.58
137 foof f o -1 2 2 152.369 -20.36 -20.35
138 o3 o -1 3 147.428 -24.18 -24.18
139 bn b n -1 1 1 105.239 -23.01 -23.01
140 be2 be -1 2 2.669 -0.41 -0.41
MD -2.83 -2.82
MAD 4.05 4.04
RMSD 6.39 6.39