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W4-11 results

Density functional: ωB97X-V

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. ωB97X-V
1 h2 h -1 2 109.493 -1.71
2 alh3 al h -1 1 3 213.169 2.23
3 alh al h -1 1 1 73.570 -0.36
4 sih4 si h -1 1 4 324.945 2.09
5 bh3 b h -1 1 3 281.287 1.43
6 bh b h -1 1 1 84.995 -1.88
7 ch2-trip c h -1 1 2 190.745 -2.28
8 sih si h -1 1 1 73.921 1.06
9 si2h6 si h -1 2 6 535.885 5.55
10 ch3 c h -1 1 3 307.870 -1.19
11 ch4 c h -1 1 4 420.420 -1.36
12 b2h6 b h -1 2 6 607.023 1.92
13 sih3f si h f -1 1 3 1 382.753 0.24
14 ph3 p h -1 1 3 242.267 4.72
15 c2h6 c h -1 2 6 713.080 -0.99
16 propane c h -1 3 8 1007.909 -0.93
17 ch2-sing c h -1 1 2 181.456 -1.82
18 ch c h -1 1 1 84.221 -0.42
19 h2s h s -1 2 1 183.913 0.38
20 hs h s -1 1 1 87.731 1.30
21 c2h5f c h f -1 2 5 1 721.502 -0.20
22 ch3nh2 c n h -1 1 1 5 582.301 1.68
23 ch3f c f h -1 1 1 3 422.959 -0.59
24 propene c h -1 3 6 861.578 -2.27
25 nh3 n h -1 1 3 298.018 0.60
26 ethanol c o h -1 2 1 6 811.241 -1.01
27 ch3nh c n h -1 1 1 4 474.629 3.68
28 c2h4 c h -1 2 4 564.095 -2.65
29 methanol c o h -1 1 1 4 513.501 -1.22
30 hcl h cl -1 1 1 107.499 -1.24
31 nh2 n h -1 1 2 182.591 1.95
32 nh n h -1 1 1 83.096 1.91
33 ch2nh2 c n h -1 1 1 4 482.276 3.17
34 bhf2 b h f -1 1 1 2 410.973 -1.97
35 h2o h o -1 2 1 232.974 -2.99
36 hf h f -1 1 1 141.640 -3.21
37 ch2ch c h -1 2 3 446.081 -2.15
38 oh o h -1 1 1 107.208 -0.15
39 propyne c h -1 3 4 705.605 -3.90
40 acetaldehyde c o h -1 2 1 4 677.864 -0.37
41 allene c h -1 3 4 704.100 -2.46
42 sif4 si f -1 1 4 577.780 -8.89
43 bf3 b f -1 1 3 470.973 -4.20
44 c2h3f c f h -1 2 1 3 573.892 -1.37
45 oxirane c o h -1 2 1 4 651.526 1.47
46 ch2f2 c f h -1 1 2 2 437.668 -0.02
47 alf3 al f -1 1 3 430.967 -7.30
48 bef2 be f -1 1 2 309.099 -2.94
49 ch2c c h -1 2 2 359.934 -1.39
50 n2h4 h n -1 4 2 438.281 5.14
51 ch2nh c n h -1 1 1 3 439.441 0.53
52 alf al f -1 1 1 163.780 -2.41
53 acetic c o h -1 2 2 4 804.017 0.09
54 c2h2 c h -1 2 2 405.525 -4.96
55 h2co h c o -1 2 1 1 374.658 -1.16
56 h2cn h c n -1 2 1 1 343.749 2.26
57 bf b f -1 1 1 182.517 -1.65
58 becl2 be cl -1 1 2 225.274 1.39
59 t-hcoh c o h -1 1 1 2 322.477 -0.28
60 alcl3 al cl -1 1 3 312.651 -1.85
61 c-hcoh c o h -1 1 1 2 317.647 -0.45
62 alcl al cl -1 1 1 122.618 -1.59
63 ketene c o h -1 2 1 2 533.462 -0.20
64 sif si f -1 1 1 142.710 0.47
65 formic c o h -1 1 2 2 501.899 -0.43
66 hcnh c n h -1 1 1 2 336.249 1.44
67 glyoxal c o h -1 2 2 2 635.101 -0.78
68 hcof c o f h -1 1 1 1 1 403.743 -0.02
69 nh2cl n cl h -1 1 1 2 248.059 1.83
70 cf4 c f -1 1 4 478.760 0.66
71 hccf c f h -1 2 1 1 398.472 -2.82
72 hcn h c n -1 1 1 1 313.418 -1.79
73 hnc h c n -1 1 1 1 298.203 0.49
74 cch c h -1 2 1 266.163 -7.25
75 hco h c o -1 1 1 1 279.422 0.17
76 co c o -1 1 1 259.727 -1.93
77 oxirene c o h -1 2 1 2 456.072 -1.75
78 f2co c o f -1 1 1 2 420.636 1.11
79 hocn c o n h -1 1 1 1 1 410.066 -0.34
80 hooh h o -1 2 2 269.089 -1.11
81 t-n2h2 h n -1 2 2 296.534 3.76
82 hnco c o n h -1 1 1 1 1 434.737 2.26
83 c-n2h2 h n -1 2 2 291.135 3.53
84 cf2 c f -1 1 2 258.782 1.08
85 co2 c o -1 1 2 390.141 -0.37
86 fccf c f -1 2 2 386.087 -0.97
87 dioxirane c o h -1 1 2 2 410.029 -0.13
88 cf c f -1 1 1 132.721 2.28
89 ssh s h -1 2 1 165.128 2.65
90 hocl h o cl -1 1 1 1 166.229 -1.10
91 nccn n c -1 2 2 502.037 -2.28
92 n2 n -1 2 228.485 1.96
93 n2h n h -1 2 1 224.864 5.95
94 ocs o c s -1 1 1 1 335.747 -0.45
95 sio si o -1 1 1 193.052 -3.16
96 clcn cl c n -1 1 1 1 285.447 -0.81
97 hoo h o -1 1 2 175.533 3.44
98 hcno c o n h -1 1 1 1 1 364.971 0.22
99 honc c o n h -1 1 1 1 1 350.149 1.99
100 hno h n o -1 1 1 1 205.890 1.65
101 hof h o f -1 1 1 1 158.653 -0.89
102 c-hono h n o -1 1 1 2 312.219 3.66
103 t-hono h n o -1 1 1 2 312.649 3.32
104 cs2 c s -1 1 2 280.778 -3.51
105 hnnn h n -1 1 3 331.785 5.76
106 cs c s -1 1 1 172.218 -4.54
107 cn c n -1 1 1 181.350 -6.18
108 so3 s o -1 1 3 346.943 -2.86
109 ccl2 c cl -1 1 2 177.357 -1.68
110 bn3pi b n -1 1 1 105.815 0.55
111 so2 s o -1 1 2 260.621 -3.26
112 no n o -1 1 1 152.745 4.32
113 so s o -1 1 1 126.465 1.80
114 n2o n o -1 2 1 270.849 3.91
115 c-hooo h o -1 1 3 233.089 2.23
116 s2 s -1 2 104.251 1.35
117 p4 p -1 4 290.578 12.28
118 cl2 cl -1 2 59.750 -1.00
119 o2 o -1 2 120.824 5.36
120 f2 f -1 2 39.042 -1.90
121 t-hooo h o -1 1 3 233.297 0.43
122 s2o s o -1 2 1 208.781 -4.86
123 p2 p -1 2 117.593 0.25
124 clf cl f -1 1 1 62.800 -0.16
125 no2 n o -1 1 2 227.882 5.52
126 clo cl o -1 1 1 65.447 1.64
127 s3 s -1 3 168.364 -7.10
128 cl2o cl o -1 2 1 101.457 -0.60
129 s4-c2v s -1 4 234.348 -15.62
130 of o f -1 1 1 53.075 3.25
131 c2 c -1 2 147.023 -36.77
132 oclo o cl -1 2 1 128.120 -0.52
133 f2o f o -1 2 1 93.780 1.65
134 b2 b -1 2 67.459 -17.99
135 fo2 f o -1 1 2 134.721 -0.29
136 cloo cl o -1 1 2 126.385 -0.38
137 foof f o -1 2 2 152.369 -0.44
138 o3 o -1 3 147.428 -7.47
139 bn b n -1 1 1 105.239 -22.56
140 be2 be -1 2 2.669 -2.23
MD -0.79
MAD 2.78
RMSD 5.09