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

W4-11 results

Density functional: LC-ωhPBE

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) D3(BJ)
1 h2 h -1 2 109.493 -5.21 -5.21 -5.16
2 alh3 al h -1 1 3 213.169 -3.46 -3.29 -2.68
3 alh al h -1 1 1 73.570 -4.62 -4.62 -4.27
4 sih4 si h -1 1 4 324.945 -7.45 -6.96 -6.27
5 bh3 b h -1 1 3 281.287 -1.79 -1.67 -1.31
6 bh b h -1 1 1 84.995 -5.60 -5.60 -5.42
7 ch2-trip c h -1 1 2 190.745 2.73 2.76 3.01
8 sih si h -1 1 1 73.921 -3.00 -3.00 -2.69
9 si2h6 si h -1 2 6 535.885 -9.99 -8.50 -6.07
10 ch3 c h -1 1 3 307.870 -0.09 -0.03 0.38
11 ch4 c h -1 1 4 420.420 -3.92 -3.83 -3.28
12 b2h6 b h -1 2 6 607.023 0.02 1.02 2.15
13 sih3f si h f -1 1 3 1 382.753 -6.99 -6.25 -5.72
14 ph3 p h -1 1 3 242.267 -6.88 -6.76 -6.02
15 c2h6 c h -1 2 6 713.080 -3.41 -2.55 -1.54
16 propane c h -1 3 8 1007.909 -3.59 -1.51 -0.06
17 ch2-sing c h -1 1 2 181.456 -7.07 -7.06 -6.79
18 ch c h -1 1 1 84.221 -2.59 -2.59 -2.45
19 h2s h s -1 2 1 183.913 -6.41 -6.38 -5.90
20 hs h s -1 1 1 87.731 -2.16 -2.15 -1.92
21 c2h5f c h f -1 2 5 1 721.502 -0.96 0.32 1.04
22 ch3nh2 c n h -1 1 1 5 582.301 -2.29 -1.66 -0.80
23 ch3f c f h -1 1 1 3 422.959 -1.45 -0.99 -0.73
24 propene c h -1 3 6 861.578 -3.94 -2.67 -1.04
25 nh3 n h -1 1 3 298.018 -3.28 -3.26 -2.88
26 ethanol c o h -1 2 1 6 811.241 -3.39 -1.83 -0.93
27 ch3nh c n h -1 1 1 4 474.629 1.42 1.82 2.65
28 c2h4 c h -1 2 4 564.095 -4.53 -4.12 -3.15
29 methanol c o h -1 1 1 4 513.501 -3.50 -2.94 -2.45
30 hcl h cl -1 1 1 107.499 -4.05 -4.05 -3.85
31 nh2 n h -1 1 2 182.591 -0.04 -0.04 0.20
32 nh n h -1 1 1 83.096 1.66 1.66 1.77
33 ch2nh2 c n h -1 1 1 4 482.276 2.40 2.81 3.65
34 bhf2 b h f -1 1 1 2 410.973 0.77 1.27 1.40
35 h2o h o -1 2 1 232.974 -4.76 -4.75 -4.57
36 hf h f -1 1 1 141.640 -3.19 -3.19 -3.13
37 ch2ch c h -1 2 3 446.081 -0.36 -0.11 0.74
38 oh o h -1 1 1 107.208 -0.81 -0.81 -0.73
39 propyne c h -1 3 4 705.605 -3.02 -2.43 -0.93
40 acetaldehyde c o h -1 2 1 4 677.864 -1.16 -0.24 0.75
41 allene c h -1 3 4 704.100 -2.42 -1.86 -0.25
42 sif4 si f -1 1 4 577.780 -8.79 -7.74 -7.13
43 bf3 b f -1 1 3 470.973 1.31 1.67 2.04
44 c2h3f c f h -1 2 1 3 573.892 -0.71 -0.04 0.77
45 oxirane c o h -1 2 1 4 651.526 2.36 3.27 4.11
46 ch2f2 c f h -1 1 2 2 437.668 1.16 1.78 1.97
47 alf3 al f -1 1 3 430.967 -3.94 -3.54 -2.91
48 bef2 be f -1 1 2 309.099 2.08 2.23 2.53
49 ch2c c h -1 2 2 359.934 -4.38 -4.27 -3.46
50 n2h4 h n -1 4 2 438.281 -0.31 0.10 0.82
51 ch2nh c n h -1 1 1 3 439.441 -3.02 -2.79 -2.02
52 alf al f -1 1 1 163.780 -3.60 -3.60 -3.20
53 acetic c o h -1 2 2 4 804.017 0.43 1.86 2.95
54 c2h2 c h -1 2 2 405.525 -4.74 -4.57 -3.92
55 h2co h c o -1 2 1 1 374.658 -2.34 -2.12 -1.70
56 h2cn h c n -1 2 1 1 343.749 0.81 0.91 1.56
57 bf b f -1 1 1 182.517 -1.32 -1.32 -1.10
58 becl2 be cl -1 1 2 225.274 0.07 0.53 1.90
59 t-hcoh c o h -1 1 1 2 322.477 -3.03 -2.91 -2.42
60 alcl3 al cl -1 1 3 312.651 -7.73 -6.32 -3.38
61 c-hcoh c o h -1 1 1 2 317.647 -3.52 -3.39 -2.90
62 alcl al cl -1 1 1 122.618 -6.00 -5.98 -4.55
63 ketene c o h -1 2 1 2 533.462 1.53 1.90 2.85
64 sif si f -1 1 1 142.710 -1.07 -1.06 -0.70
65 formic c o h -1 1 2 2 501.899 -0.24 0.27 0.84
66 hcnh c n h -1 1 1 2 336.249 0.50 0.60 1.24
67 glyoxal c o h -1 2 2 2 635.101 -0.39 0.61 1.54
68 hcof c o f h -1 1 1 1 1 403.743 1.79 2.12 2.51
69 nh2cl n cl h -1 1 1 2 248.059 -3.51 -3.29 -2.50
70 cf4 c f -1 1 4 478.760 6.29 6.80 7.35
71 hccf c f h -1 2 1 1 398.472 0.94 1.21 1.83
72 hcn h c n -1 1 1 1 313.418 -3.48 -3.41 -2.97
73 hnc h c n -1 1 1 1 298.203 -1.55 -1.49 -0.98
74 cch c h -1 2 1 266.163 -2.46 -2.38 -1.81
75 hco h c o -1 1 1 1 279.422 1.48 1.58 1.91
76 co c o -1 1 1 259.727 -2.25 -2.25 -1.99
77 oxirene c o h -1 2 1 2 456.072 -0.17 0.37 1.08
78 f2co c o f -1 1 1 2 420.636 5.80 6.09 6.63
79 hocn c o n h -1 1 1 1 1 410.066 -0.41 -0.12 0.51
80 hooh h o -1 2 2 269.089 -3.90 -3.72 -3.44
81 t-n2h2 h n -1 2 2 296.534 -1.49 -1.40 -0.82
82 hnco c o n h -1 1 1 1 1 434.737 3.03 3.27 3.98
83 c-n2h2 h n -1 2 2 291.135 -2.04 -1.96 -1.36
84 cf2 c f -1 1 2 258.782 2.43 2.49 2.84
85 co2 c o -1 1 2 390.141 2.64 2.74 3.24
86 fccf c f -1 2 2 386.087 6.25 6.63 7.23
87 dioxirane c o h -1 1 2 2 410.029 -1.18 -0.70 -0.22
88 cf c f -1 1 1 132.721 3.71 3.71 3.90
89 ssh s h -1 2 1 165.128 -6.60 -6.42 -4.99
90 hocl h o cl -1 1 1 1 166.229 -4.45 -4.37 -3.86
91 nccn n c -1 2 2 502.037 -2.83 -2.49 -1.27
92 n2 n -1 2 228.485 -1.31 -1.31 -1.04
93 n2h n h -1 2 1 224.864 3.02 3.04 3.48
94 ocs o c s -1 1 1 1 335.747 -3.52 -3.36 -2.29
95 sio si o -1 1 1 193.052 -8.31 -8.31 -7.78
96 clcn cl c n -1 1 1 1 285.447 -2.31 -2.01 -1.06
97 hoo h o -1 1 2 175.533 2.61 2.65 2.90
98 hcno c o n h -1 1 1 1 1 364.971 1.21 1.44 2.14
99 honc c o n h -1 1 1 1 1 350.149 0.79 1.14 1.79
100 hno h n o -1 1 1 1 205.890 -1.40 -1.36 -1.03
101 hof h o f -1 1 1 1 158.653 -2.32 -2.24 -2.08
102 c-hono h n o -1 1 1 2 312.219 1.31 1.50 2.06
103 t-hono h n o -1 1 1 2 312.649 0.90 1.07 1.63
104 cs2 c s -1 1 2 280.778 -13.07 -12.82 -10.83
105 hnnn h n -1 1 3 331.785 1.67 1.89 2.68
106 cs c s -1 1 1 172.218 -11.90 -11.90 -11.14
107 cn c n -1 1 1 181.350 -6.08 -6.08 -5.72
108 so3 s o -1 1 3 346.943 -4.50 -4.08 -2.82
109 ccl2 c cl -1 1 2 177.357 -7.86 -7.67 -6.00
110 bn3pi b n -1 1 1 105.815 4.03 4.03 4.46
111 so2 s o -1 1 2 260.621 -6.57 -6.42 -5.59
112 no n o -1 1 1 152.745 3.82 3.82 4.03
113 so s o -1 1 1 126.465 -0.31 -0.31 0.11
114 n2o n o -1 2 1 270.849 2.73 2.86 3.37
115 c-hooo h o -1 1 3 233.089 0.49 0.76 1.11
116 s2 s -1 2 104.251 -6.07 -6.06 -4.87
117 p4 p -1 4 290.578 -15.88 -15.83 -8.04
118 cl2 cl -1 2 59.750 -5.12 -5.10 -4.24
119 o2 o -1 2 120.824 6.55 6.55 6.71
120 f2 f -1 2 39.042 -1.86 -1.85 -1.76
121 t-hooo h o -1 1 3 233.297 -1.51 -1.27 -0.90
122 s2o s o -1 2 1 208.781 -14.76 -14.54 -12.82
123 p2 p -1 2 117.593 -17.60 -17.59 -16.03
124 clf cl f -1 1 1 62.800 -1.48 -1.47 -1.20
125 no2 n o -1 1 2 227.882 6.45 6.52 6.99
126 clo cl o -1 1 1 65.447 -0.59 -0.59 -0.22
127 s3 s -1 3 168.364 -23.36 -23.01 -20.12
128 cl2o cl o -1 2 1 101.457 -6.22 -6.03 -4.78
129 s4-c2v s -1 4 234.348 -38.82 -37.98 -32.52
130 of o f -1 1 1 53.075 3.56 3.56 3.68
131 c2 c -1 2 147.023 -41.17 -41.17 -40.69
132 oclo o cl -1 2 1 128.120 -0.90 -0.74 -0.02
133 f2o f o -1 2 1 93.780 1.05 1.16 1.36
134 b2 b -1 2 67.459 -15.69 -15.69 -14.94
135 fo2 f o -1 1 2 134.721 0.35 0.51 0.72
136 cloo cl o -1 1 2 126.385 -9.54 -9.26 -8.75
137 foof f o -1 2 2 152.369 -1.26 -0.93 -0.64
138 o3 o -1 3 147.428 -8.25 -8.19 -7.81
139 bn b n -1 1 1 105.239 -26.20 -26.20 -25.77
140 be2 be -1 2 2.669 -1.82 -1.65 -0.13
MD -3.09 -2.80 -2.05
MAD 4.43 4.33 3.98
RMSD 7.42 7.31 6.70