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W4-11 results

Density functional: HSE03

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 -4.87 -4.87 -4.84
2 alh3 al h -1 1 3 213.169 -6.46 -6.33 -5.72
3 alh al h -1 1 1 73.570 -4.13 -4.13 -3.78
4 sih4 si h -1 1 4 324.945 -8.46 -8.10 -7.48
5 bh3 b h -1 1 3 281.287 -1.07 -0.98 -0.74
6 bh b h -1 1 1 84.995 -4.18 -4.18 -4.04
7 ch2-trip c h -1 1 2 190.745 3.26 3.28 3.45
8 sih si h -1 1 1 73.921 -2.25 -2.25 -1.97
9 si2h6 si h -1 2 6 535.885 -11.47 -10.36 -6.76
10 ch3 c h -1 1 3 307.870 0.90 0.94 1.19
11 ch4 c h -1 1 4 420.420 -2.47 -2.41 -2.08
12 b2h6 b h -1 2 6 607.023 1.74 2.45 3.33
13 sih3f si h f -1 1 3 1 382.753 -10.61 -10.04 -9.51
14 ph3 p h -1 1 3 242.267 -4.63 -4.54 -3.95
15 c2h6 c h -1 2 6 713.080 -0.99 -0.35 0.26
16 propane c h -1 3 8 1007.909 -0.23 1.33 2.23
17 ch2-sing c h -1 1 2 181.456 -5.08 -5.07 -4.89
18 ch c h -1 1 1 84.221 -1.18 -1.18 -1.08
19 h2s h s -1 2 1 183.913 -4.16 -4.14 -3.77
20 hs h s -1 1 1 87.731 -1.01 -1.00 -0.82
21 c2h5f c h f -1 2 5 1 721.502 -0.82 0.13 0.54
22 ch3nh2 c n h -1 1 1 5 582.301 -1.11 -0.65 -0.14
23 ch3f c f h -1 1 1 3 422.959 -2.18 -1.86 -1.72
24 propene c h -1 3 6 861.578 1.47 2.42 3.57
25 nh3 n h -1 1 3 298.018 -3.09 -3.08 -2.86
26 ethanol c o h -1 2 1 6 811.241 -2.91 -1.76 -1.23
27 ch3nh c n h -1 1 1 4 474.629 3.44 3.73 4.25
28 c2h4 c h -1 2 4 564.095 -0.33 -0.03 0.64
29 methanol c o h -1 1 1 4 513.501 -3.96 -3.56 -3.27
30 hcl h cl -1 1 1 107.499 -2.74 -2.74 -2.59
31 nh2 n h -1 1 2 182.591 0.54 0.54 0.69
32 nh n h -1 1 1 83.096 2.22 2.22 2.29
33 ch2nh2 c n h -1 1 1 4 482.276 3.52 3.82 4.36
34 bhf2 b h f -1 1 1 2 410.973 -2.65 -2.30 -2.18
35 h2o h o -1 2 1 232.974 -6.37 -6.36 -6.25
36 hf h f -1 1 1 141.640 -5.06 -5.06 -5.02
37 ch2ch c h -1 2 3 446.081 3.67 3.84 4.46
38 oh o h -1 1 1 107.208 -1.67 -1.67 -1.62
39 propyne c h -1 3 4 705.605 1.88 2.32 3.47
40 acetaldehyde c o h -1 2 1 4 677.864 -0.11 0.57 1.23
41 allene c h -1 3 4 704.100 4.97 5.40 6.64
42 sif4 si f -1 1 4 577.780 -19.66 -18.89 -18.13
43 bf3 b f -1 1 3 470.973 -3.95 -3.71 -3.40
44 c2h3f c f h -1 2 1 3 573.892 1.10 1.59 2.16
45 oxirane c o h -1 2 1 4 651.526 1.77 2.42 2.99
46 ch2f2 c f h -1 1 2 2 437.668 -1.85 -1.42 -1.32
47 alf3 al f -1 1 3 430.967 -14.57 -14.26 -13.48
48 bef2 be f -1 1 2 309.099 -1.90 -1.78 -1.53
49 ch2c c h -1 2 2 359.934 -0.29 -0.22 0.40
50 n2h4 h n -1 4 2 438.281 -0.63 -0.33 0.09
51 ch2nh c n h -1 1 1 3 439.441 -0.63 -0.47 0.05
52 alf al f -1 1 1 163.780 -5.92 -5.92 -5.46
53 acetic c o h -1 2 2 4 804.017 -0.88 0.19 0.93
54 c2h2 c h -1 2 2 405.525 -1.36 -1.24 -0.73
55 h2co h c o -1 2 1 1 374.658 -2.54 -2.40 -2.11
56 h2cn h c n -1 2 1 1 343.749 3.17 3.24 3.70
57 bf b f -1 1 1 182.517 -2.81 -2.81 -2.63
58 becl2 be cl -1 1 2 225.274 3.76 4.11 5.93
59 t-hcoh c o h -1 1 1 2 322.477 -3.63 -3.54 -3.21
60 alcl3 al cl -1 1 3 312.651 -6.38 -5.32 0.24
61 c-hcoh c o h -1 1 1 2 317.647 -3.60 -3.51 -3.17
62 alcl al cl -1 1 1 122.618 -3.32 -3.31 -0.77
63 ketene c o h -1 2 1 2 533.462 4.06 4.34 5.06
64 sif si f -1 1 1 142.710 -3.33 -3.33 -2.95
65 formic c o h -1 1 2 2 501.899 -2.25 -1.89 -1.50
66 hcnh c n h -1 1 1 2 336.249 3.08 3.15 3.60
67 glyoxal c o h -1 2 2 2 635.101 -0.80 -0.07 0.65
68 hcof c o f h -1 1 1 1 1 403.743 -1.02 -0.79 -0.51
69 nh2cl n cl h -1 1 1 2 248.059 -1.04 -0.89 -0.24
70 cf4 c f -1 1 4 478.760 -1.78 -1.43 -1.04
71 hccf c f h -1 2 1 1 398.472 1.92 2.12 2.62
72 hcn h c n -1 1 1 1 313.418 -2.58 -2.53 -2.20
73 hnc h c n -1 1 1 1 298.203 -1.19 -1.15 -0.76
74 cch c h -1 2 1 266.163 0.31 0.37 0.84
75 hco h c o -1 1 1 1 279.422 0.65 0.72 0.95
76 co c o -1 1 1 259.727 -4.88 -4.88 -4.68
77 oxirene c o h -1 2 1 2 456.072 0.74 1.14 1.68
78 f2co c o f -1 1 1 2 420.636 0.53 0.73 1.13
79 hocn c o n h -1 1 1 1 1 410.066 -0.46 -0.25 0.23
80 hooh h o -1 2 2 269.089 -6.82 -6.69 -6.53
81 t-n2h2 h n -1 2 2 296.534 -1.42 -1.35 -0.97
82 hnco c o n h -1 1 1 1 1 434.737 4.16 4.34 4.87
83 c-n2h2 h n -1 2 2 291.135 -1.42 -1.37 -0.97
84 cf2 c f -1 1 2 258.782 -1.51 -1.47 -1.21
85 co2 c o -1 1 2 390.141 0.66 0.73 1.11
86 fccf c f -1 2 2 386.087 4.74 5.01 5.52
87 dioxirane c o h -1 1 2 2 410.029 -3.19 -2.87 -2.53
88 cf c f -1 1 1 132.721 1.56 1.56 1.70
89 ssh s h -1 2 1 165.128 0.69 0.82 2.65
90 hocl h o cl -1 1 1 1 166.229 -3.90 -3.85 -3.42
91 nccn n c -1 2 2 502.037 2.37 2.62 3.67
92 n2 n -1 2 228.485 -3.86 -3.86 -3.67
93 n2h n h -1 2 1 224.864 2.86 2.87 3.17
94 ocs o c s -1 1 1 1 335.747 1.96 2.06 3.17
95 sio si o -1 1 1 193.052 -9.71 -9.71 -9.13
96 clcn cl c n -1 1 1 1 285.447 1.46 1.67 2.63
97 hoo h o -1 1 2 175.533 -0.55 -0.52 -0.36
98 hcno c o n h -1 1 1 1 1 364.971 4.94 5.11 5.64
99 honc c o n h -1 1 1 1 1 350.149 0.28 0.53 1.02
100 hno h n o -1 1 1 1 205.890 -3.97 -3.94 -3.72
101 hof h o f -1 1 1 1 158.653 -5.42 -5.37 -5.27
102 c-hono h n o -1 1 1 2 312.219 -1.95 -1.82 -1.44
103 t-hono h n o -1 1 1 2 312.649 -2.17 -2.04 -1.66
104 cs2 c s -1 1 2 280.778 2.49 2.66 5.11
105 hnnn h n -1 1 3 331.785 6.31 6.47 7.03
106 cs c s -1 1 1 172.218 -4.92 -4.92 -4.09
107 cn c n -1 1 1 181.350 -2.94 -2.94 -2.66
108 so3 s o -1 1 3 346.943 -7.66 -7.36 -6.17
109 ccl2 c cl -1 1 2 177.357 1.86 1.99 3.87
110 bn3pi b n -1 1 1 105.815 5.85 5.85 6.24
111 so2 s o -1 1 2 260.621 -7.94 -7.83 -7.05
112 no n o -1 1 1 152.745 -0.33 -0.33 -0.19
113 so s o -1 1 1 126.465 0.14 0.14 0.54
114 n2o n o -1 2 1 270.849 3.81 3.90 4.27
115 c-hooo h o -1 1 3 233.089 -2.17 -1.98 -1.75
116 s2 s -1 2 104.251 2.38 2.39 4.02
117 p4 p -1 4 290.578 2.12 2.15 14.15
118 cl2 cl -1 2 59.750 -0.42 -0.41 0.62
119 o2 o -1 2 120.824 2.08 2.09 2.20
120 f2 f -1 2 39.042 -5.17 -5.17 -5.11
121 t-hooo h o -1 1 3 233.297 -3.02 -2.84 -2.60
122 s2o s o -1 2 1 208.781 -4.81 -4.66 -2.48
123 p2 p -1 2 117.593 -6.29 -6.29 -3.87
124 clf cl f -1 1 1 62.800 -2.03 -2.03 -1.80
125 no2 n o -1 1 2 227.882 4.45 4.49 4.83
126 clo cl o -1 1 1 65.447 1.30 1.30 1.63
127 s3 s -1 3 168.364 -2.38 -2.13 1.97
128 cl2o cl o -1 2 1 101.457 -2.41 -2.27 -0.91
129 s4-c2v s -1 4 234.348 -3.88 -3.30 4.46
130 of o f -1 1 1 53.075 0.26 0.26 0.34
131 c2 c -1 2 147.023 -26.99 -26.99 -26.56
132 oclo o cl -1 2 1 128.120 1.14 1.25 1.90
133 f2o f o -1 2 1 93.780 -3.61 -3.54 -3.40
134 b2 b -1 2 67.459 -1.59 -1.59 -0.73
135 fo2 f o -1 1 2 134.721 -1.97 -1.86 -1.72
136 cloo cl o -1 1 2 126.385 0.09 0.29 0.77
137 foof f o -1 2 2 152.369 -3.75 -3.51 -3.32
138 o3 o -1 3 147.428 -10.36 -10.32 -10.05
139 bn b n -1 1 1 105.239 -16.65 -16.65 -16.26
140 be2 be -1 2 2.669 4.50 4.61 6.60
MD -1.81 -1.61 -0.84
MAD 3.43 3.38 3.44
RMSD 5.00 4.92 4.95