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W4-11 results

Density functional: HCTH

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 -1.37 -1.37 -1.16
2 alh3 al h -1 1 3 213.169 -6.12 -5.78 0.21
3 alh al h -1 1 1 73.570 -3.05 -3.05 0.09
4 sih4 si h -1 1 4 324.945 -11.11 -10.15 -2.73
5 bh3 b h -1 1 3 281.287 -2.54 -2.31 0.36
6 bh b h -1 1 1 84.995 -2.95 -2.95 -1.75
7 ch2-trip c h -1 1 2 190.745 3.84 3.90 5.47
8 sih si h -1 1 1 73.921 -2.59 -2.59 -0.10
9 si2h6 si h -1 2 6 535.885 -19.40 -16.66 9.96
10 ch3 c h -1 1 3 307.870 -0.46 -0.35 2.13
11 ch4 c h -1 1 4 420.420 -3.02 -2.87 0.40
12 b2h6 b h -1 2 6 607.023 -5.83 -4.02 6.40
13 sih3f si h f -1 1 3 1 382.753 -10.81 -9.32 -1.55
14 ph3 p h -1 1 3 242.267 -8.32 -8.08 -2.33
15 c2h6 c h -1 2 6 713.080 -5.70 -4.07 3.80
16 propane c h -1 3 8 1007.909 -9.39 -5.56 7.20
17 ch2-sing c h -1 1 2 181.456 -4.92 -4.90 -3.27
18 ch c h -1 1 1 84.221 -2.13 -2.13 -1.25
19 h2s h s -1 2 1 183.913 -4.44 -4.39 -0.98
20 hs h s -1 1 1 87.731 -1.81 -1.81 -0.14
21 c2h5f c h f -1 2 5 1 721.502 -2.26 0.13 7.90
22 ch3nh2 c n h -1 1 1 5 582.301 -8.40 -7.21 -0.82
23 ch3f c f h -1 1 1 3 422.959 0.51 1.35 4.41
24 propene c h -1 3 6 861.578 -4.60 -2.30 10.11
25 nh3 n h -1 1 3 298.018 -6.21 -6.18 -4.12
26 ethanol c o h -1 2 1 6 811.241 -7.42 -4.54 4.69
27 ch3nh c n h -1 1 1 4 474.629 -4.22 -3.48 2.34
28 c2h4 c h -1 2 4 564.095 -2.25 -1.50 5.58
29 methanol c o h -1 1 1 4 513.501 -4.14 -3.08 1.41
30 hcl h cl -1 1 1 107.499 -1.20 -1.20 0.15
31 nh2 n h -1 1 2 182.591 -4.36 -4.35 -3.04
32 nh n h -1 1 1 83.096 -1.49 -1.49 -0.89
33 ch2nh2 c n h -1 1 1 4 482.276 -3.21 -2.46 3.46
34 bhf2 b h f -1 1 1 2 410.973 1.19 2.14 5.15
35 h2o h o -1 2 1 232.974 -2.57 -2.56 -1.59
36 hf h f -1 1 1 141.640 1.33 1.33 1.64
37 ch2ch c h -1 2 3 446.081 2.67 3.12 9.17
38 oh o h -1 1 1 107.208 -1.59 -1.59 -1.15
39 propyne c h -1 3 4 705.605 -1.39 -0.35 9.86
40 acetaldehyde c o h -1 2 1 4 677.864 -0.30 1.40 9.81
41 allene c h -1 3 4 704.100 2.83 3.77 14.67
42 sif4 si f -1 1 4 577.780 -13.89 -11.83 -1.51
43 bf3 b f -1 1 3 470.973 1.79 2.46 6.40
44 c2h3f c f h -1 2 1 3 573.892 3.15 4.37 11.53
45 oxirane c o h -1 2 1 4 651.526 1.23 2.92 10.91
46 ch2f2 c f h -1 1 2 2 437.668 4.32 5.48 8.81
47 alf3 al f -1 1 3 430.967 -5.14 -4.34 3.88
48 bef2 be f -1 1 2 309.099 3.18 3.48 6.26
49 ch2c c h -1 2 2 359.934 -0.56 -0.37 5.36
50 n2h4 h n -1 4 2 438.281 -10.06 -9.28 -4.32
51 ch2nh c n h -1 1 1 3 439.441 -4.49 -4.07 1.23
52 alf al f -1 1 1 163.780 -2.19 -2.18 1.92
53 acetic c o h -1 2 2 4 804.017 -0.81 1.81 12.12
54 c2h2 c h -1 2 2 405.525 -0.81 -0.53 4.34
55 h2co h c o -1 2 1 1 374.658 1.05 1.44 4.80
56 h2cn h c n -1 2 1 1 343.749 -1.18 -0.99 3.36
57 bf b f -1 1 1 182.517 1.11 1.11 2.77
58 becl2 be cl -1 1 2 225.274 -2.40 -1.47 12.44
59 t-hcoh c o h -1 1 1 2 322.477 -1.15 -0.92 2.44
60 alcl3 al cl -1 1 3 312.651 -15.44 -12.62 26.20
61 c-hcoh c o h -1 1 1 2 317.647 -0.69 -0.45 2.97
62 alcl al cl -1 1 1 122.618 -5.49 -5.45 13.83
63 ketene c o h -1 2 1 2 533.462 7.59 8.24 15.34
64 sif si f -1 1 1 142.710 -0.73 -0.72 2.64
65 formic c o h -1 1 2 2 501.899 2.64 3.61 8.79
66 hcnh c n h -1 1 1 2 336.249 0.40 0.58 4.86
67 glyoxal c o h -1 2 2 2 635.101 3.35 5.23 14.02
68 hcof c o f h -1 1 1 1 1 403.743 7.10 7.71 11.40
69 nh2cl n cl h -1 1 1 2 248.059 -5.39 -4.98 0.98
70 cf4 c f -1 1 4 478.760 9.94 10.88 15.88
71 hccf c f h -1 2 1 1 398.472 7.07 7.54 12.67
72 hcn h c n -1 1 1 1 313.418 -4.48 -4.34 -1.15
73 hnc h c n -1 1 1 1 298.203 -4.10 -3.99 -0.44
74 cch c h -1 2 1 266.163 2.75 2.91 7.28
75 hco h c o -1 1 1 1 279.422 4.75 4.94 7.43
76 co c o -1 1 1 259.727 -1.38 -1.38 0.51
77 oxirene c o h -1 2 1 2 456.072 4.93 5.95 12.61
78 f2co c o f -1 1 1 2 420.636 11.76 12.29 16.72
79 hocn c o n h -1 1 1 1 1 410.066 -0.36 0.20 5.08
80 hooh h o -1 2 2 269.089 -0.63 -0.29 1.77
81 t-n2h2 h n -1 2 2 296.534 -6.53 -6.35 -2.72
82 hnco c o n h -1 1 1 1 1 434.737 6.21 6.64 11.89
83 c-n2h2 h n -1 2 2 291.135 -6.06 -5.91 -2.19
84 cf2 c f -1 1 2 258.782 8.48 8.59 11.07
85 co2 c o -1 1 2 390.141 9.51 9.69 13.34
86 fccf c f -1 2 2 386.087 14.26 14.93 20.32
87 dioxirane c o h -1 1 2 2 410.029 2.95 3.83 8.57
88 cf c f -1 1 1 132.721 6.24 6.24 7.50
89 ssh s h -1 2 1 165.128 -1.49 -1.15 14.07
90 hocl h o cl -1 1 1 1 166.229 -0.63 -0.49 3.36
91 nccn n c -1 2 2 502.037 -1.74 -1.13 7.55
92 n2 n -1 2 228.485 -8.97 -8.97 -7.17
93 n2h n h -1 2 1 224.864 -2.25 -2.21 0.52
94 ocs o c s -1 1 1 1 335.747 7.11 7.39 16.30
95 sio si o -1 1 1 193.052 -6.66 -6.66 -1.41
96 clcn cl c n -1 1 1 1 285.447 0.28 0.85 8.75
97 hoo h o -1 1 2 175.533 6.32 6.40 8.00
98 hcno c o n h -1 1 1 1 1 364.971 11.95 12.35 17.42
99 honc c o n h -1 1 1 1 1 350.149 1.20 1.87 6.77
100 hno h n o -1 1 1 1 205.890 -0.91 -0.82 1.30
101 hof h o f -1 1 1 1 158.653 4.06 4.19 5.37
102 c-hono h n o -1 1 1 2 312.219 6.51 6.87 10.78
103 t-hono h n o -1 1 1 2 312.649 6.87 7.20 10.94
104 cs2 c s -1 1 2 280.778 4.35 4.81 19.74
105 hnnn h n -1 1 3 331.785 4.47 4.88 10.02
106 cs c s -1 1 1 172.218 -2.53 -2.52 4.97
107 cn c n -1 1 1 181.350 -0.31 -0.31 2.29
108 so3 s o -1 1 3 346.943 4.19 4.98 16.57
109 ccl2 c cl -1 1 2 177.357 4.49 4.84 17.41
110 bn3pi b n -1 1 1 105.815 2.50 2.51 6.05
111 so2 s o -1 1 2 260.621 1.19 1.46 8.87
112 no n o -1 1 1 152.745 1.37 1.37 2.69
113 so s o -1 1 1 126.465 4.90 4.90 8.51
114 n2o n o -1 2 1 270.849 10.37 10.61 14.18
115 c-hooo h o -1 1 3 233.089 14.93 15.43 18.31
116 s2 s -1 2 104.251 2.61 2.62 16.48
117 p4 p -1 4 290.578 -11.11 -11.01 75.85
118 cl2 cl -1 2 59.750 -0.34 -0.32 8.00
119 o2 o -1 2 120.824 13.41 13.41 14.41
120 f2 f -1 2 39.042 7.68 7.69 8.20
121 t-hooo h o -1 1 3 233.297 16.25 16.69 19.42
122 s2o s o -1 2 1 208.781 1.65 2.06 19.95
123 p2 p -1 2 117.593 -11.25 -11.25 9.35
124 clf cl f -1 1 1 62.800 4.31 4.32 6.30
125 no2 n o -1 1 2 227.882 17.20 17.32 20.43
126 clo cl o -1 1 1 65.447 6.24 6.25 9.17
127 s3 s -1 3 168.364 -0.57 0.09 28.62
128 cl2o cl o -1 2 1 101.457 1.70 2.05 10.12
129 s4-c2v s -1 4 234.348 -2.77 -1.20 44.07
130 of o f -1 1 1 53.075 9.20 9.21 9.91
131 c2 c -1 2 147.023 -13.07 -13.07 -9.19
132 oclo o cl -1 2 1 128.120 17.00 17.30 23.45
133 f2o f o -1 2 1 93.780 14.42 14.61 16.09
134 b2 b -1 2 67.459 6.42 6.42 14.12
135 fo2 f o -1 1 2 134.721 22.93 23.24 24.99
136 cloo cl o -1 1 2 126.385 17.26 17.79 21.52
137 foof f o -1 2 2 152.369 30.05 30.66 33.20
138 o3 o -1 3 147.428 14.86 14.96 17.40
139 bn b n -1 1 1 105.239 -10.55 -10.55 -7.00
140 be2 be -1 2 2.669 4.30 4.61 15.57
MD 0.80 1.33 8.01
MAD 5.52 5.45 8.93
RMSD 7.53 7.45 12.89