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W4-11 results

Density functional: HISS

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 -5.17 -5.17 -5.15
2 alh3 al h -1 1 3 213.169 -5.04 -4.92 -4.48
3 alh al h -1 1 1 73.570 -4.42 -4.42 -4.15
4 sih4 si h -1 1 4 324.945 -6.57 -6.30 -5.84
5 bh3 b h -1 1 3 281.287 -0.51 -0.44 -0.26
6 bh b h -1 1 1 84.995 -4.72 -4.72 -4.62
7 ch2-trip c h -1 1 2 190.745 3.29 3.31 3.43
8 sih si h -1 1 1 73.921 -2.57 -2.57 -2.36
9 si2h6 si h -1 2 6 535.885 -8.28 -7.38 -4.55
10 ch3 c h -1 1 3 307.870 0.36 0.39 0.57
11 ch4 c h -1 1 4 420.420 -3.60 -3.56 -3.32
12 b2h6 b h -1 2 6 607.023 1.25 1.81 2.44
13 sih3f si h f -1 1 3 1 382.753 -7.47 -7.02 -6.65
14 ph3 p h -1 1 3 242.267 -5.84 -5.77 -5.34
15 c2h6 c h -1 2 6 713.080 -3.18 -2.67 -2.27
16 propane c h -1 3 8 1007.909 -3.48 -2.19 -1.63
17 ch2-sing c h -1 1 2 181.456 -6.84 -6.84 -6.71
18 ch c h -1 1 1 84.221 -2.44 -2.44 -2.37
19 h2s h s -1 2 1 183.913 -5.75 -5.73 -5.46
20 hs h s -1 1 1 87.731 -1.86 -1.86 -1.73
21 c2h5f c h f -1 2 5 1 721.502 -3.10 -2.33 -2.09
22 ch3nh2 c n h -1 1 1 5 582.301 -4.52 -4.16 -3.82
23 ch3f c f h -1 1 1 3 422.959 -3.35 -3.11 -3.02
24 propene c h -1 3 6 861.578 -4.52 -3.73 -2.94
25 nh3 n h -1 1 3 298.018 -5.35 -5.34 -5.17
26 ethanol c o h -1 2 1 6 811.241 -6.00 -5.06 -4.75
27 ch3nh c n h -1 1 1 4 474.629 -0.51 -0.29 0.08
28 c2h4 c h -1 2 4 564.095 -5.20 -4.96 -4.48
29 methanol c o h -1 1 1 4 513.501 -5.97 -5.67 -5.48
30 hcl h cl -1 1 1 107.499 -3.83 -3.83 -3.72
31 nh2 n h -1 1 2 182.591 -1.58 -1.57 -1.47
32 nh n h -1 1 1 83.096 0.83 0.83 0.88
33 ch2nh2 c n h -1 1 1 4 482.276 -0.23 0.01 0.38
34 bhf2 b h f -1 1 1 2 410.973 -1.36 -1.09 -1.01
35 h2o h o -1 2 1 232.974 -6.99 -6.98 -6.91
36 hf h f -1 1 1 141.640 -4.72 -4.72 -4.69
37 ch2ch c h -1 2 3 446.081 -1.29 -1.14 -0.70
38 oh o h -1 1 1 107.208 -2.17 -2.17 -2.13
39 propyne c h -1 3 4 705.605 -5.94 -5.57 -4.74
40 acetaldehyde c o h -1 2 1 4 677.864 -6.27 -5.71 -5.27
41 allene c h -1 3 4 704.100 -4.02 -3.66 -2.76
42 sif4 si f -1 1 4 577.780 -12.88 -12.29 -11.73
43 bf3 b f -1 1 3 470.973 -1.72 -1.53 -1.31
44 c2h3f c f h -1 2 1 3 573.892 -4.16 -3.76 -3.37
45 oxirane c o h -1 2 1 4 651.526 -3.46 -2.95 -2.56
46 ch2f2 c f h -1 1 2 2 437.668 -3.21 -2.88 -2.81
47 alf3 al f -1 1 3 430.967 -9.35 -9.10 -8.51
48 bef2 be f -1 1 2 309.099 -0.67 -0.58 -0.39
49 ch2c c h -1 2 2 359.934 -6.86 -6.81 -6.35
50 n2h4 h n -1 4 2 438.281 -5.76 -5.53 -5.24
51 ch2nh c n h -1 1 1 3 439.441 -7.33 -7.20 -6.83
52 alf al f -1 1 1 163.780 -5.74 -5.73 -5.38
53 acetic c o h -1 2 2 4 804.017 -7.67 -6.78 -6.31
54 c2h2 c h -1 2 2 405.525 -8.16 -8.06 -7.69
55 h2co h c o -1 2 1 1 374.658 -7.55 -7.44 -7.23
56 h2cn h c n -1 2 1 1 343.749 -3.72 -3.67 -3.33
57 bf b f -1 1 1 182.517 -3.81 -3.81 -3.67
58 becl2 be cl -1 1 2 225.274 2.19 2.46 3.94
59 t-hcoh c o h -1 1 1 2 322.477 -7.89 -7.82 -7.58
60 alcl3 al cl -1 1 3 312.651 -5.92 -5.10 -0.48
61 c-hcoh c o h -1 1 1 2 317.647 -8.18 -8.11 -7.87
62 alcl al cl -1 1 1 122.618 -4.68 -4.67 -2.68
63 ketene c o h -1 2 1 2 533.462 -4.64 -4.40 -3.90
64 sif si f -1 1 1 142.710 -3.52 -3.52 -3.23
65 formic c o h -1 1 2 2 501.899 -8.29 -8.01 -7.74
66 hcnh c n h -1 1 1 2 336.249 -4.59 -4.53 -4.20
67 glyoxal c o h -1 2 2 2 635.101 -11.23 -10.65 -10.15
68 hcof c o f h -1 1 1 1 1 403.743 -6.38 -6.21 -6.01
69 nh2cl n cl h -1 1 1 2 248.059 -6.12 -6.01 -5.53
70 cf4 c f -1 1 4 478.760 -3.20 -2.93 -2.66
71 hccf c f h -1 2 1 1 398.472 -5.13 -4.97 -4.61
72 hcn h c n -1 1 1 1 313.418 -11.17 -11.13 -10.89
73 hnc h c n -1 1 1 1 298.203 -8.57 -8.54 -8.26
74 cch c h -1 2 1 266.163 -6.07 -6.03 -5.68
75 hco h c o -1 1 1 1 279.422 -5.28 -5.23 -5.06
76 co c o -1 1 1 259.727 -10.44 -10.44 -10.29
77 oxirene c o h -1 2 1 2 456.072 -9.02 -8.71 -8.33
78 f2co c o f -1 1 1 2 420.636 -4.62 -4.47 -4.17
79 hocn c o n h -1 1 1 1 1 410.066 -10.08 -9.92 -9.57
80 hooh h o -1 2 2 269.089 -11.77 -11.68 -11.56
81 t-n2h2 h n -1 2 2 296.534 -10.58 -10.53 -10.26
82 hnco c o n h -1 1 1 1 1 434.737 -5.80 -5.65 -5.27
83 c-n2h2 h n -1 2 2 291.135 -10.98 -10.94 -10.65
84 cf2 c f -1 1 2 258.782 -5.56 -5.53 -5.34
85 co2 c o -1 1 2 390.141 -7.36 -7.31 -7.02
86 fccf c f -1 2 2 386.087 -2.57 -2.35 -1.98
87 dioxirane c o h -1 1 2 2 410.029 -12.34 -12.09 -11.85
88 cf c f -1 1 1 132.721 -1.16 -1.16 -1.05
89 ssh s h -1 2 1 165.128 -4.29 -4.19 -2.79
90 hocl h o cl -1 1 1 1 166.229 -8.18 -8.14 -7.82
91 nccn n c -1 2 2 502.037 -16.41 -16.20 -15.42
92 n2 n -1 2 228.485 -13.41 -13.41 -13.27
93 n2h n h -1 2 1 224.864 -6.77 -6.76 -6.54
94 ocs o c s -1 1 1 1 335.747 -8.11 -8.03 -7.18
95 sio si o -1 1 1 193.052 -14.03 -14.03 -13.59
96 clcn cl c n -1 1 1 1 285.447 -9.34 -9.18 -8.44
97 hoo h o -1 1 2 175.533 -6.52 -6.49 -6.38
98 hcno c o n h -1 1 1 1 1 364.971 -8.74 -8.59 -8.22
99 honc c o n h -1 1 1 1 1 350.149 -10.19 -9.99 -9.63
100 hno h n o -1 1 1 1 205.890 -12.37 -12.35 -12.19
101 hof h o f -1 1 1 1 158.653 -10.54 -10.51 -10.44
102 c-hono h n o -1 1 1 2 312.219 -14.35 -14.24 -13.97
103 t-hono h n o -1 1 1 2 312.649 -14.85 -14.74 -14.48
104 cs2 c s -1 1 2 280.778 -9.57 -9.44 -7.47
105 hnnn h n -1 1 3 331.785 -10.98 -10.86 -10.45
106 cs c s -1 1 1 172.218 -13.90 -13.90 -13.27
107 cn c n -1 1 1 181.350 -13.65 -13.65 -13.44
108 so3 s o -1 1 3 346.943 -18.01 -17.78 -16.89
109 ccl2 c cl -1 1 2 177.357 -7.68 -7.59 -6.12
110 bn3pi b n -1 1 1 105.815 0.13 0.13 0.42
111 so2 s o -1 1 2 260.621 -17.88 -17.80 -17.21
112 no n o -1 1 1 152.745 -8.03 -8.03 -7.92
113 so s o -1 1 1 126.465 -5.95 -5.95 -5.65
114 n2o n o -1 2 1 270.849 -12.19 -12.12 -11.85
115 c-hooo h o -1 1 3 233.089 -15.96 -15.82 -15.65
116 s2 s -1 2 104.251 -3.88 -3.88 -2.61
117 p4 p -1 4 290.578 -8.46 -8.43 0.97
118 cl2 cl -1 2 59.750 -4.36 -4.35 -3.56
119 o2 o -1 2 120.824 -5.37 -5.37 -5.29
120 f2 f -1 2 39.042 -11.06 -11.06 -11.01
121 t-hooo h o -1 1 3 233.297 -17.92 -17.77 -17.61
122 s2o s o -1 2 1 208.781 -17.12 -17.00 -15.31
123 p2 p -1 2 117.593 -14.09 -14.09 -12.20
124 clf cl f -1 1 1 62.800 -5.44 -5.44 -5.27
125 no2 n o -1 1 2 227.882 -10.33 -10.30 -10.05
126 clo cl o -1 1 1 65.447 -5.08 -5.07 -4.83
127 s3 s -1 3 168.364 -15.63 -15.45 -12.16
128 cl2o cl o -1 2 1 101.457 -11.18 -11.09 -10.02
129 s4-c2v s -1 4 234.348 -23.55 -23.11 -16.80
130 of o f -1 1 1 53.075 -5.31 -5.30 -5.25
131 c2 c -1 2 147.023 -43.91 -43.91 -43.59
132 oclo o cl -1 2 1 128.120 -11.83 -11.74 -11.26
133 f2o f o -1 2 1 93.780 -14.17 -14.11 -14.02
134 b2 b -1 2 67.459 -9.47 -9.47 -8.82
135 fo2 f o -1 1 2 134.721 -16.61 -16.52 -16.42
136 cloo cl o -1 1 2 126.385 -12.89 -12.74 -12.37
137 foof f o -1 2 2 152.369 -24.48 -24.29 -24.16
138 o3 o -1 3 147.428 -29.29 -29.26 -29.06
139 bn b n -1 1 1 105.239 -30.41 -30.41 -30.12
140 be2 be -1 2 2.669 3.23 3.32 4.88
MD -7.80 -7.64 -7.06
MAD 7.96 7.81 7.32
RMSD 10.10 9.99 9.54