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W4-11 results

Density functional: τHCTH

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 -0.74 -0.74 -0.65
2 alh3 al h -1 1 3 213.169 0.44 0.79 3.62
3 alh al h -1 1 1 73.570 -0.23 -0.22 1.33
4 sih4 si h -1 1 4 324.945 -4.00 -2.96 0.13
5 bh3 b h -1 1 3 281.287 -0.54 -0.21 0.83
6 bh b h -1 1 1 84.995 -0.87 -0.87 -0.31
7 ch2-trip c h -1 1 2 190.745 2.41 2.50 3.17
8 sih si h -1 1 1 73.921 -0.05 -0.04 1.16
9 si2h6 si h -1 2 6 535.885 -7.68 -5.05 10.60
10 ch3 c h -1 1 3 307.870 -0.10 0.07 1.10
11 ch4 c h -1 1 4 420.420 -2.42 -2.19 -0.85
12 b2h6 b h -1 2 6 607.023 -4.66 -2.50 1.63
13 sih3f si h f -1 1 3 1 382.753 -3.11 -1.76 1.52
14 ph3 p h -1 1 3 242.267 -3.66 -3.33 -0.80
15 c2h6 c h -1 2 6 713.080 -4.67 -2.79 0.14
16 propane c h -1 3 8 1007.909 -8.16 -3.98 0.80
17 ch2-sing c h -1 1 2 181.456 -2.68 -2.65 -1.93
18 ch c h -1 1 1 84.221 -0.34 -0.34 0.06
19 h2s h s -1 2 1 183.913 -3.68 -3.61 -2.05
20 hs h s -1 1 1 87.731 -1.15 -1.15 -0.36
21 c2h5f c h f -1 2 5 1 721.502 -0.71 1.85 4.50
22 ch3nh2 c n h -1 1 1 5 582.301 -6.13 -4.73 -2.38
23 ch3f c f h -1 1 1 3 422.959 2.05 2.98 3.89
24 propene c h -1 3 6 861.578 -4.55 -2.01 3.27
25 nh3 n h -1 1 3 298.018 -5.09 -5.04 -4.14
26 ethanol c o h -1 2 1 6 811.241 -6.85 -3.75 -0.54
27 ch3nh c n h -1 1 1 4 474.629 -1.79 -0.86 1.41
28 c2h4 c h -1 2 4 564.095 -2.40 -1.50 1.47
29 methanol c o h -1 1 1 4 513.501 -3.64 -2.41 -0.95
30 hcl h cl -1 1 1 107.499 -1.50 -1.50 -0.87
31 nh2 n h -1 1 2 182.591 -2.83 -2.82 -2.23
32 nh n h -1 1 1 83.096 -0.09 -0.09 0.18
33 ch2nh2 c n h -1 1 1 4 482.276 -1.59 -0.68 1.68
34 bhf2 b h f -1 1 1 2 410.973 3.05 3.98 4.98
35 h2o h o -1 2 1 232.974 -3.85 -3.84 -3.41
36 hf h f -1 1 1 141.640 0.75 0.75 0.89
37 ch2ch c h -1 2 3 446.081 2.04 2.58 5.25
38 oh o h -1 1 1 107.208 -2.32 -2.32 -2.12
39 propyne c h -1 3 4 705.605 -2.75 -1.58 3.19
40 acetaldehyde c o h -1 2 1 4 677.864 -1.67 0.16 3.54
41 allene c h -1 3 4 704.100 1.50 2.58 7.74
42 sif4 si f -1 1 4 577.780 -4.83 -2.99 1.56
43 bf3 b f -1 1 3 470.973 3.87 4.59 6.16
44 c2h3f c f h -1 2 1 3 573.892 3.22 4.53 7.44
45 oxirane c o h -1 2 1 4 651.526 -0.05 1.86 4.79
46 ch2f2 c f h -1 1 2 2 437.668 6.11 7.38 8.26
47 alf3 al f -1 1 3 430.967 0.76 1.45 5.46
48 bef2 be f -1 1 2 309.099 3.93 4.18 5.46
49 ch2c c h -1 2 2 359.934 -0.23 0.03 2.64
50 n2h4 h n -1 4 2 438.281 -6.91 -5.99 -4.12
51 ch2nh c n h -1 1 1 3 439.441 -3.61 -3.07 -0.86
52 alf al f -1 1 1 163.780 -0.10 -0.10 1.98
53 acetic c o h -1 2 2 4 804.017 -3.12 -0.50 3.71
54 c2h2 c h -1 2 2 405.525 -2.44 -2.09 0.10
55 h2co h c o -1 2 1 1 374.658 -0.17 0.30 1.61
56 h2cn h c n -1 2 1 1 343.749 -0.26 -0.01 1.90
57 bf b f -1 1 1 182.517 1.80 1.80 2.58
58 becl2 be cl -1 1 2 225.274 -1.73 -1.08 6.53
59 t-hcoh c o h -1 1 1 2 322.477 -0.81 -0.54 0.91
60 alcl3 al cl -1 1 3 312.651 -9.68 -7.72 15.95
61 c-hcoh c o h -1 1 1 2 317.647 -0.37 -0.07 1.37
62 alcl al cl -1 1 1 122.618 -3.04 -3.02 8.48
63 ketene c o h -1 2 1 2 533.462 4.55 5.27 8.50
64 sif si f -1 1 1 142.710 2.23 2.24 3.90
65 formic c o h -1 1 2 2 501.899 0.15 1.18 3.17
66 hcnh c n h -1 1 1 2 336.249 0.64 0.87 2.78
67 glyoxal c o h -1 2 2 2 635.101 -0.05 1.85 5.55
68 hcof c o f h -1 1 1 1 1 403.743 5.61 6.30 7.69
69 nh2cl n cl h -1 1 1 2 248.059 -3.37 -2.92 -0.10
70 cf4 c f -1 1 4 478.760 11.64 12.73 14.59
71 hccf c f h -1 2 1 1 398.472 5.42 5.92 8.24
72 hcn h c n -1 1 1 1 313.418 -5.18 -5.01 -3.59
73 hnc h c n -1 1 1 1 298.203 -3.98 -3.84 -2.22
74 cch c h -1 2 1 266.163 -0.45 -0.26 1.75
75 hco h c o -1 1 1 1 279.422 2.69 2.90 3.95
76 co c o -1 1 1 259.727 -3.30 -3.30 -2.41
77 oxirene c o h -1 2 1 2 456.072 2.30 3.32 6.10
78 f2co c o f -1 1 1 2 420.636 10.32 10.92 12.76
79 hocn c o n h -1 1 1 1 1 410.066 -2.13 -1.56 0.62
80 hooh h o -1 2 2 269.089 -1.51 -1.11 -0.37
81 t-n2h2 h n -1 2 2 296.534 -5.13 -4.92 -3.33
82 hnco c o n h -1 1 1 1 1 434.737 3.87 4.34 6.71
83 c-n2h2 h n -1 2 2 291.135 -4.67 -4.47 -2.85
84 cf2 c f -1 1 2 258.782 9.59 9.73 10.82
85 co2 c o -1 1 2 390.141 4.81 5.01 6.68
86 fccf c f -1 2 2 386.087 12.73 13.40 15.84
87 dioxirane c o h -1 1 2 2 410.029 1.49 2.48 4.19
88 cf c f -1 1 1 132.721 7.46 7.47 8.06
89 ssh s h -1 2 1 165.128 -0.43 -0.09 8.12
90 hocl h o cl -1 1 1 1 166.229 -0.63 -0.47 1.38
91 nccn n c -1 2 2 502.037 -3.82 -3.17 1.15
92 n2 n -1 2 228.485 -9.20 -9.20 -8.36
93 n2h n h -1 2 1 224.864 -1.47 -1.41 -0.17
94 ocs o c s -1 1 1 1 335.747 4.27 4.56 9.24
95 sio si o -1 1 1 193.052 -4.43 -4.42 -1.83
96 clcn cl c n -1 1 1 1 285.447 -1.16 -0.63 3.49
97 hoo h o -1 1 2 175.533 4.58 4.68 5.36
98 hcno c o n h -1 1 1 1 1 364.971 8.87 9.33 11.64
99 honc c o n h -1 1 1 1 1 350.149 0.39 1.04 3.28
100 hno h n o -1 1 1 1 205.890 -1.94 -1.83 -0.91
101 hof h o f -1 1 1 1 158.653 3.85 4.01 4.46
102 c-hono h n o -1 1 1 2 312.219 3.97 4.39 6.04
103 t-hono h n o -1 1 1 2 312.649 4.31 4.65 6.31
104 cs2 c s -1 1 2 280.778 3.40 3.82 12.76
105 hnnn h n -1 1 3 331.785 4.41 4.85 7.21
106 cs c s -1 1 1 172.218 -2.57 -2.56 1.15
107 cn c n -1 1 1 181.350 -1.46 -1.46 -0.24
108 so3 s o -1 1 3 346.943 0.69 1.54 6.96
109 ccl2 c cl -1 1 2 177.357 4.76 5.10 12.51
110 bn3pi b n -1 1 1 105.815 1.55 1.55 3.25
111 so2 s o -1 1 2 260.621 -1.09 -0.80 2.73
112 no n o -1 1 1 152.745 -0.22 -0.22 0.40
113 so s o -1 1 1 126.465 3.95 3.96 5.71
114 n2o n o -1 2 1 270.849 7.51 7.78 9.39
115 c-hooo h o -1 1 3 233.089 11.79 12.36 13.46
116 s2 s -1 2 104.251 2.67 2.67 10.12
117 p4 p -1 4 290.578 -9.21 -9.12 43.63
118 cl2 cl -1 2 59.750 0.20 0.22 4.76
119 o2 o -1 2 120.824 10.09 10.09 10.55
120 f2 f -1 2 39.042 7.98 7.99 8.22
121 t-hooo h o -1 1 3 233.297 12.79 13.28 14.39
122 s2o s o -1 2 1 208.781 0.50 0.89 10.52
123 p2 p -1 2 117.593 -6.58 -6.57 4.60
124 clf cl f -1 1 1 62.800 5.04 5.05 6.01
125 no2 n o -1 1 2 227.882 12.91 13.06 14.48
126 clo cl o -1 1 1 65.447 5.57 5.58 6.99
127 s3 s -1 3 168.364 -0.35 0.21 16.75
128 cl2o cl o -1 2 1 101.457 2.64 2.98 8.08
129 s4-c2v s -1 4 234.348 -1.07 0.31 29.11
130 of o f -1 1 1 53.075 8.87 8.87 9.19
131 c2 c -1 2 147.023 -15.66 -15.66 -13.81
132 oclo o cl -1 2 1 128.120 13.65 13.96 16.86
133 f2o f o -1 2 1 93.780 14.41 14.63 15.21
134 b2 b -1 2 67.459 2.51 2.51 6.36
135 fo2 f o -1 1 2 134.721 19.31 19.64 20.33
136 cloo cl o -1 1 2 126.385 14.88 15.37 17.41
137 foof f o -1 2 2 152.369 27.45 28.09 29.07
138 o3 o -1 3 147.428 9.59 9.73 10.84
139 bn b n -1 1 1 105.239 -11.35 -11.35 -9.65
140 be2 be -1 2 2.669 4.50 4.79 12.59
MD 0.89 1.45 4.79
MAD 4.27 4.18 5.91
RMSD 6.06 6.06 8.62