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W4-11 results

Density functional: HSE06

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 -5.15 -5.15 -5.12
2 alh3 al h -1 1 3 213.169 -8.04 -7.90 -7.61
3 alh al h -1 1 1 73.570 -4.66 -4.66 -4.47
4 sih4 si h -1 1 4 324.945 -9.86 -9.68 -9.19
5 bh3 b h -1 1 3 281.287 -2.41 -2.38 -2.13
6 bh b h -1 1 1 84.995 -4.56 -4.56 -4.46
7 ch2-trip c h -1 1 2 190.745 2.57 2.58 2.74
8 sih si h -1 1 1 73.921 -2.56 -2.56 -2.39
9 si2h6 si h -1 2 6 535.885 -13.76 -13.20 -11.48
10 ch3 c h -1 1 3 307.870 -0.06 -0.05 0.21
11 ch4 c h -1 1 4 420.420 -3.66 -3.64 -3.29
12 b2h6 b h -1 2 6 607.023 -0.86 -0.51 0.39
13 sih3f si h f -1 1 3 1 382.753 -12.40 -12.04 -11.68
14 ph3 p h -1 1 3 242.267 -5.19 -5.15 -4.70
15 c2h6 c h -1 2 6 713.080 -3.02 -2.60 -1.91
16 propane c h -1 3 8 1007.909 -3.06 -2.00 -0.92
17 ch2-sing c h -1 1 2 181.456 -5.64 -5.63 -5.47
18 ch c h -1 1 1 84.221 -1.49 -1.49 -1.41
19 h2s h s -1 2 1 183.913 -4.42 -4.41 -4.13
20 hs h s -1 1 1 87.731 -1.14 -1.14 -1.01
21 c2h5f c h f -1 2 5 1 721.502 -2.86 -2.26 -1.68
22 ch3nh2 c n h -1 1 1 5 582.301 -2.73 -2.46 -1.86
23 ch3f c f h -1 1 1 3 422.959 -3.41 -3.31 -3.00
24 propene c h -1 3 6 861.578 -0.82 -0.17 0.92
25 nh3 n h -1 1 3 298.018 -3.86 -3.86 -3.63
26 ethanol c o h -1 2 1 6 811.241 -5.11 -4.40 -3.64
27 ch3nh c n h -1 1 1 4 474.629 2.05 2.19 2.76
28 c2h4 c h -1 2 4 564.095 -1.80 -1.61 -1.00
29 methanol c o h -1 1 1 4 513.501 -5.36 -5.18 -4.75
30 hcl h cl -1 1 1 107.499 -2.86 -2.85 -2.74
31 nh2 n h -1 1 2 182.591 -0.03 -0.03 0.11
32 nh n h -1 1 1 83.096 1.90 1.90 1.96
33 ch2nh2 c n h -1 1 1 4 482.276 2.18 2.37 2.91
34 bhf2 b h f -1 1 1 2 410.973 -4.23 -4.10 -3.87
35 h2o h o -1 2 1 232.974 -6.90 -6.89 -6.79
36 hf h f -1 1 1 141.640 -5.39 -5.39 -5.35
37 ch2ch c h -1 2 3 446.081 2.47 2.58 3.10
38 oh o h -1 1 1 107.208 -1.96 -1.96 -1.91
39 propyne c h -1 3 4 705.605 0.10 0.45 1.35
40 acetaldehyde c o h -1 2 1 4 677.864 -1.82 -1.37 -0.69
41 allene c h -1 3 4 704.100 3.24 3.61 4.54
42 sif4 si f -1 1 4 577.780 -22.22 -21.89 -21.29
43 bf3 b f -1 1 3 470.973 -5.66 -5.58 -5.24
44 c2h3f c f h -1 2 1 3 573.892 -0.36 -0.06 0.51
45 oxirane c o h -1 2 1 4 651.526 0.07 0.37 1.09
46 ch2f2 c f h -1 1 2 2 437.668 -3.02 -2.89 -2.56
47 alf3 al f -1 1 3 430.967 -17.46 -17.23 -16.88
48 bef2 be f -1 1 2 309.099 -4.41 -4.33 -4.15
49 ch2c c h -1 2 2 359.934 -1.10 -1.07 -0.58
50 n2h4 h n -1 4 2 438.281 -1.80 -1.63 -1.13
51 ch2nh c n h -1 1 1 3 439.441 -1.74 -1.65 -1.16
52 alf al f -1 1 1 163.780 -6.90 -6.90 -6.69
53 acetic c o h -1 2 2 4 804.017 -2.75 -2.04 -1.25
54 c2h2 c h -1 2 2 405.525 -2.28 -2.22 -1.80
55 h2co h c o -1 2 1 1 374.658 -3.43 -3.39 -3.07
56 h2cn h c n -1 2 1 1 343.749 2.30 2.32 2.73
57 bf b f -1 1 1 182.517 -3.28 -3.28 -3.16
58 becl2 be cl -1 1 2 225.274 2.02 2.16 3.09
59 t-hcoh c o h -1 1 1 2 322.477 -4.33 -4.27 -3.98
60 alcl3 al cl -1 1 3 312.651 -8.07 -7.62 -5.54
61 c-hcoh c o h -1 1 1 2 317.647 -4.28 -4.25 -3.92
62 alcl al cl -1 1 1 122.618 -3.91 -3.90 -3.18
63 ketene c o h -1 2 1 2 533.462 2.93 3.13 3.69
64 sif si f -1 1 1 142.710 -3.94 -3.94 -3.74
65 formic c o h -1 1 2 2 501.899 -3.29 -3.13 -2.66
66 hcnh c n h -1 1 1 2 336.249 2.28 2.34 2.70
67 glyoxal c o h -1 2 2 2 635.101 -2.18 -1.77 -1.05
68 hcof c o f h -1 1 1 1 1 403.743 -1.85 -1.78 -1.44
69 nh2cl n cl h -1 1 1 2 248.059 -1.58 -1.54 -1.01
70 cf4 c f -1 1 4 478.760 -2.69 -2.58 -2.08
71 hccf c f h -1 2 1 1 398.472 1.03 1.11 1.55
72 hcn h c n -1 1 1 1 313.418 -3.19 -3.17 -2.90
73 hnc h c n -1 1 1 1 298.203 -1.70 -1.69 -1.37
74 cch c h -1 2 1 266.163 -0.36 -0.34 0.01
75 hco h c o -1 1 1 1 279.422 0.09 0.11 0.33
76 co c o -1 1 1 259.727 -5.16 -5.16 -5.02
77 oxirene c o h -1 2 1 2 456.072 -0.33 -0.16 0.39
78 f2co c o f -1 1 1 2 420.636 -0.22 -0.16 0.25
79 hocn c o n h -1 1 1 1 1 410.066 -1.24 -1.12 -0.70
80 hooh h o -1 2 2 269.089 -7.38 -7.34 -7.12
81 t-n2h2 h n -1 2 2 296.534 -2.06 -2.01 -1.67
82 hnco c o n h -1 1 1 1 1 434.737 3.32 3.44 3.87
83 c-n2h2 h n -1 2 2 291.135 -2.04 -2.02 -1.65
84 cf2 c f -1 1 2 258.782 -1.90 -1.89 -1.67
85 co2 c o -1 1 2 390.141 0.04 0.06 0.38
86 fccf c f -1 2 2 386.087 3.85 3.95 4.41
87 dioxirane c o h -1 1 2 2 410.029 -4.09 -3.98 -3.53
88 cf c f -1 1 1 132.721 1.33 1.33 1.44
89 ssh s h -1 2 1 165.128 0.58 0.62 1.45
90 hocl h o cl -1 1 1 1 166.229 -4.19 -4.18 -3.86
91 nccn n c -1 2 2 502.037 1.46 1.61 2.38
92 n2 n -1 2 228.485 -4.07 -4.07 -3.92
93 n2h n h -1 2 1 224.864 2.47 2.47 2.73
94 ocs o c s -1 1 1 1 335.747 1.58 1.61 2.26
95 sio si o -1 1 1 193.052 -10.37 -10.37 -10.09
96 clcn cl c n -1 1 1 1 285.447 1.02 1.08 1.72
97 hoo h o -1 1 2 175.533 -0.83 -0.82 -0.67
98 hcno c o n h -1 1 1 1 1 364.971 4.29 4.38 4.84
99 honc c o n h -1 1 1 1 1 350.149 -0.29 -0.17 0.29
100 hno h n o -1 1 1 1 205.890 -4.29 -4.28 -4.08
101 hof h o f -1 1 1 1 158.653 -5.73 -5.71 -5.59
102 c-hono h n o -1 1 1 2 312.219 -2.28 -2.24 -1.85
103 t-hono h n o -1 1 1 2 312.649 -2.51 -2.40 -2.08
104 cs2 c s -1 1 2 280.778 2.30 2.35 3.56
105 hnnn h n -1 1 3 331.785 5.82 5.92 6.40
106 cs c s -1 1 1 172.218 -4.97 -4.97 -4.56
107 cn c n -1 1 1 181.350 -3.22 -3.22 -3.03
108 so3 s o -1 1 3 346.943 -8.41 -8.32 -7.47
109 ccl2 c cl -1 1 2 177.357 1.81 1.84 2.84
110 bn3pi b n -1 1 1 105.815 5.17 5.17 5.41
111 so2 s o -1 1 2 260.621 -8.41 -8.37 -7.86
112 no n o -1 1 1 152.745 -0.42 -0.42 -0.31
113 so s o -1 1 1 126.465 -0.06 -0.06 0.17
114 n2o n o -1 2 1 270.849 3.59 3.62 3.95
115 c-hooo h o -1 1 3 233.089 -2.38 -2.32 -2.01
116 s2 s -1 2 104.251 2.43 2.43 3.06
117 p4 p -1 4 290.578 2.39 2.40 6.45
118 cl2 cl -1 2 59.750 -0.38 -0.38 0.08
119 o2 o -1 2 120.824 2.11 2.11 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 -3.23 -3.11 -2.87
122 s2o s o -1 2 1 208.781 -4.96 -4.91 -3.90
123 p2 p -1 2 117.593 -6.03 -6.03 -5.23
124 clf cl f -1 1 1 62.800 -2.14 -2.14 -1.99
125 no2 n o -1 1 2 227.882 4.33 4.34 4.64
126 clo cl o -1 1 1 65.447 1.23 1.23 1.44
127 s3 s -1 3 168.364 -2.18 -2.11 -0.39
128 cl2o cl o -1 2 1 101.457 -2.44 -2.41 -1.63
129 s4-c2v s -1 4 234.348 -3.52 -3.37 -0.00
130 of o f -1 1 1 53.075 0.25 0.25 0.32
131 c2 c -1 2 147.023 -27.07 -27.07 -26.81
132 oclo o cl -1 2 1 128.120 0.94 0.97 1.43
133 f2o f o -1 2 1 93.780 -3.63 -3.60 -3.45
134 b2 b -1 2 67.459 -1.87 -1.87 -1.47
135 fo2 f o -1 1 2 134.721 -1.96 -1.92 -1.74
136 cloo cl o -1 1 2 126.385 0.19 0.25 0.65
137 foof f o -1 2 2 152.369 -3.73 -3.60 -3.36
138 o3 o -1 3 147.428 -10.22 -10.20 -9.97
139 bn b n -1 1 1 105.239 -17.02 -17.02 -16.79
140 be2 be -1 2 2.669 4.20 4.22 5.12
MD -2.57 -2.46 -1.98
MAD 3.74 3.67 3.56
RMSD 5.40 5.33 5.18