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

W4-11 results

Density functional: τHCTHhyb

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 -3.61 -3.61 -3.56
2 alh3 al h -1 1 3 213.169 -3.54 -3.33 -2.18
3 alh al h -1 1 1 73.570 -1.55 -1.54 -0.89
4 sih4 si h -1 1 4 324.945 -5.88 -5.31 -4.07
5 bh3 b h -1 1 3 281.287 -1.54 -1.40 -0.92
6 bh b h -1 1 1 84.995 -2.05 -2.05 -1.80
7 ch2-trip c h -1 1 2 190.745 -1.53 -1.50 -1.19
8 sih si h -1 1 1 73.921 -0.82 -0.81 -0.30
9 si2h6 si h -1 2 6 535.885 -8.79 -7.10 -0.60
10 ch3 c h -1 1 3 307.870 -2.84 -2.77 -2.29
11 ch4 c h -1 1 4 420.420 -4.79 -4.70 -4.07
12 b2h6 b h -1 2 6 607.023 -4.64 -3.55 -1.76
13 sih3f si h f -1 1 3 1 382.753 -5.53 -4.65 -3.52
14 ph3 p h -1 1 3 242.267 -3.04 -2.90 -1.79
15 c2h6 c h -1 2 6 713.080 -6.70 -5.73 -4.46
16 propane c h -1 3 8 1007.909 -9.49 -7.15 -5.18
17 ch2-sing c h -1 1 2 181.456 -3.73 -3.72 -3.39
18 ch c h -1 1 1 84.221 -1.07 -1.07 -0.89
19 h2s h s -1 2 1 183.913 -3.98 -3.95 -3.27
20 hs h s -1 1 1 87.731 -1.13 -1.13 -0.78
21 c2h5f c h f -1 2 5 1 721.502 -3.72 -2.28 -1.28
22 ch3nh2 c n h -1 1 1 5 582.301 -4.72 -4.01 -2.97
23 ch3f c f h -1 1 1 3 422.959 -1.49 -0.99 -0.65
24 propene c h -1 3 6 861.578 -5.75 -4.34 -2.05
25 nh3 n h -1 1 3 298.018 -3.79 -3.77 -3.35
26 ethanol c o h -1 2 1 6 811.241 -7.25 -5.51 -4.26
27 ch3nh c n h -1 1 1 4 474.629 -0.47 -0.03 1.00
28 c2h4 c h -1 2 4 564.095 -3.92 -3.47 -2.16
29 methanol c o h -1 1 1 4 513.501 -4.70 -4.07 -3.45
30 hcl h cl -1 1 1 107.499 -2.54 -2.54 -2.26
31 nh2 n h -1 1 2 182.591 -1.16 -1.16 -0.89
32 nh n h -1 1 1 83.096 0.69 0.69 0.81
33 ch2nh2 c n h -1 1 1 4 482.276 -0.55 -0.10 0.96
34 bhf2 b h f -1 1 1 2 410.973 1.26 1.82 2.12
35 h2o h o -1 2 1 232.974 -4.77 -4.76 -4.56
36 hf h f -1 1 1 141.640 -2.54 -2.54 -2.48
37 ch2ch c h -1 2 3 446.081 -0.62 -0.36 0.82
38 oh o h -1 1 1 107.208 -1.67 -1.67 -1.58
39 propyne c h -1 3 4 705.605 -3.85 -3.20 -1.05
40 acetaldehyde c o h -1 2 1 4 677.864 -2.03 -1.01 0.39
41 allene c h -1 3 4 704.100 -0.16 0.44 2.76
42 sif4 si f -1 1 4 577.780 -8.09 -6.87 -5.31
43 bf3 b f -1 1 3 470.973 1.82 2.22 2.84
44 c2h3f c f h -1 2 1 3 573.892 0.20 0.94 2.13
45 oxirane c o h -1 2 1 4 651.526 -2.22 -1.22 -0.00
46 ch2f2 c f h -1 1 2 2 437.668 1.40 2.08 2.39
47 alf3 al f -1 1 3 430.967 -4.52 -4.04 -2.52
48 bef2 be f -1 1 2 309.099 1.69 1.87 2.36
49 ch2c c h -1 2 2 359.934 -0.48 -0.37 0.79
50 n2h4 h n -1 4 2 438.281 -2.23 -1.77 -0.93
51 ch2nh c n h -1 1 1 3 439.441 -1.82 -1.57 -0.56
52 alf al f -1 1 1 163.780 -1.04 -1.04 -0.18
53 acetic c o h -1 2 2 4 804.017 -2.02 -0.43 1.20
54 c2h2 c h -1 2 2 405.525 -3.36 -3.19 -2.22
55 h2co h c o -1 2 1 1 374.658 -0.78 -0.55 0.02
56 h2cn h c n -1 2 1 1 343.749 1.71 1.82 2.68
57 bf b f -1 1 1 182.517 1.02 1.02 1.35
58 becl2 be cl -1 1 2 225.274 2.15 2.69 5.83
59 t-hcoh c o h -1 1 1 2 322.477 -0.97 -0.83 -0.19
60 alcl3 al cl -1 1 3 312.651 -4.75 -3.08 6.46
61 c-hcoh c o h -1 1 1 2 317.647 -0.79 -0.65 -0.00
62 alcl al cl -1 1 1 122.618 -1.05 -1.03 3.62
63 ketene c o h -1 2 1 2 533.462 3.76 4.16 5.56
64 sif si f -1 1 1 142.710 1.12 1.12 1.82
65 formic c o h -1 1 2 2 501.899 0.43 1.00 1.81
66 hcnh c n h -1 1 1 2 336.249 2.04 2.15 3.01
67 glyoxal c o h -1 2 2 2 635.101 1.55 2.67 4.14
68 hcof c o f h -1 1 1 1 1 403.743 3.19 3.55 4.12
69 nh2cl n cl h -1 1 1 2 248.059 -0.74 -0.50 0.71
70 cf4 c f -1 1 4 478.760 5.32 5.88 6.67
71 hccf c f h -1 2 1 1 398.472 2.09 2.39 3.36
72 hcn h c n -1 1 1 1 313.418 -2.05 -1.97 -1.34
73 hnc h c n -1 1 1 1 298.203 -0.10 -0.03 0.68
74 cch c h -1 2 1 266.163 -3.58 -3.49 -2.61
75 hco h c o -1 1 1 1 279.422 2.42 2.53 2.98
76 co c o -1 1 1 259.727 -1.03 -1.03 -0.64
77 oxirene c o h -1 2 1 2 456.072 -0.07 0.54 1.64
78 f2co c o f -1 1 1 2 420.636 6.56 6.88 7.66
79 hocn c o n h -1 1 1 1 1 410.066 0.85 1.18 2.10
80 hooh h o -1 2 2 269.089 -2.04 -1.84 -1.51
81 t-n2h2 h n -1 2 2 296.534 -0.70 -0.59 0.12
82 hnco c o n h -1 1 1 1 1 434.737 5.62 5.88 6.90
83 c-n2h2 h n -1 2 2 291.135 -0.56 -0.47 0.27
84 cf2 c f -1 1 2 258.782 5.32 5.39 5.87
85 co2 c o -1 1 2 390.141 4.80 4.91 5.64
86 fccf c f -1 2 2 386.087 7.01 7.42 8.41
87 dioxirane c o h -1 1 2 2 410.029 0.17 0.69 1.38
88 cf c f -1 1 1 132.721 5.05 5.05 5.31
89 ssh s h -1 2 1 165.128 1.21 1.41 4.79
90 hocl h o cl -1 1 1 1 166.229 -0.80 -0.72 0.08
91 nccn n c -1 2 2 502.037 2.68 3.04 4.97
92 n2 n -1 2 228.485 -2.61 -2.61 -2.24
93 n2h n h -1 2 1 224.864 3.00 3.03 3.58
94 ocs o c s -1 1 1 1 335.747 5.06 5.23 7.25
95 sio si o -1 1 1 193.052 -2.60 -2.60 -1.52
96 clcn cl c n -1 1 1 1 285.447 1.35 1.68 3.44
97 hoo h o -1 1 2 175.533 3.89 3.94 4.24
98 hcno c o n h -1 1 1 1 1 364.971 7.25 7.50 8.52
99 honc c o n h -1 1 1 1 1 350.149 3.29 3.69 4.63
100 hno h n o -1 1 1 1 205.890 -0.34 -0.29 0.12
101 hof h o f -1 1 1 1 158.653 0.85 0.93 1.12
102 c-hono h n o -1 1 1 2 312.219 3.96 4.18 4.90
103 t-hono h n o -1 1 1 2 312.649 4.01 4.21 4.93
104 cs2 c s -1 1 2 280.778 4.09 4.36 8.49
105 hnnn h n -1 1 3 331.785 7.43 7.68 8.73
106 cs c s -1 1 1 172.218 -1.99 -1.99 -0.45
107 cn c n -1 1 1 181.350 -1.29 -1.29 -0.76
108 so3 s o -1 1 3 346.943 0.06 0.53 2.79
109 ccl2 c cl -1 1 2 177.357 4.05 4.26 7.57
110 bn3pi b n -1 1 1 105.815 4.35 4.36 5.08
111 so2 s o -1 1 2 260.621 -0.58 -0.42 1.06
112 no n o -1 1 1 152.745 2.44 2.44 2.71
113 so s o -1 1 1 126.465 4.12 4.12 4.86
114 n2o n o -1 2 1 270.849 7.19 7.33 8.04
115 c-hooo h o -1 1 3 233.089 7.33 7.63 8.10
116 s2 s -1 2 104.251 3.52 3.52 6.55
117 p4 p -1 4 290.578 -4.98 -4.92 16.92
118 cl2 cl -1 2 59.750 1.09 1.11 3.00
119 o2 o -1 2 120.824 7.53 7.53 7.73
120 f2 f -1 2 39.042 2.54 2.54 2.65
121 t-hooo h o -1 1 3 233.297 7.12 7.39 7.87
122 s2o s o -1 2 1 208.781 0.39 0.63 4.64
123 p2 p -1 2 117.593 -2.08 -2.08 2.41
124 clf cl f -1 1 1 62.800 2.32 2.33 2.74
125 no2 n o -1 1 2 227.882 10.18 10.25 10.88
126 clo cl o -1 1 1 65.447 4.48 4.48 5.09
127 s3 s -1 3 168.364 0.53 0.92 8.05
128 cl2o cl o -1 2 1 101.457 2.73 2.94 5.31
129 s4-c2v s -1 4 234.348 0.46 1.39 14.46
130 of o f -1 1 1 53.075 6.01 6.01 6.15
131 c2 c -1 2 147.023 -23.25 -23.25 -22.46
132 oclo o cl -1 2 1 128.120 7.00 7.18 8.40
133 f2o f o -1 2 1 93.780 7.66 7.78 8.03
134 b2 b -1 2 67.459 -3.31 -3.31 -1.72
135 fo2 f o -1 1 2 134.721 9.70 9.88 10.17
136 cloo cl o -1 1 2 126.385 9.00 9.31 10.19
137 foof f o -1 2 2 152.369 13.72 14.09 14.48
138 o3 o -1 3 147.428 2.30 2.36 2.86
139 bn b n -1 1 1 105.239 -11.08 -11.08 -10.35
140 be2 be -1 2 2.669 3.53 3.71 7.20
MD 0.12 0.44 1.85
MAD 3.43 3.36 3.81
RMSD 4.63 4.54 5.19