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W4-11 results

Density functional: PBE

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 -4.77 -4.77 -4.71
2 alh3 al h -1 1 3 213.169 -9.77 -9.62 -9.09
3 alh al h -1 1 1 73.570 -4.53 -4.53 -4.24
4 sih4 si h -1 1 4 324.945 -11.28 -10.98 -10.16
5 bh3 b h -1 1 3 281.287 -2.94 -2.87 -2.41
6 bh b h -1 1 1 84.995 -3.92 -3.92 -3.74
7 ch2-trip c h -1 1 2 190.745 3.76 3.77 4.08
8 sih si h -1 1 1 73.921 -2.08 -2.08 -1.81
9 si2h6 si h -1 2 6 535.885 -15.40 -14.44 -12.23
10 ch3 c h -1 1 3 307.870 2.10 2.13 2.63
11 ch4 c h -1 1 4 420.420 -0.40 -0.35 0.35
12 b2h6 b h -1 2 6 607.023 1.07 1.69 3.28
13 sih3f si h f -1 1 3 1 382.753 -9.17 -8.65 -7.98
14 ph3 p h -1 1 3 242.267 -2.97 -2.90 -2.11
15 c2h6 c h -1 2 6 713.080 3.63 4.23 5.70
16 propane c h -1 3 8 1007.909 6.98 8.48 10.78
17 ch2-sing c h -1 1 2 181.456 -2.70 -2.69 -2.38
18 ch c h -1 1 1 84.221 0.34 0.34 0.50
19 h2s h s -1 2 1 183.913 -1.77 -1.76 -1.27
20 hs h s -1 1 1 87.731 0.29 0.29 0.52
21 c2h5f c h f -1 2 5 1 721.502 10.15 11.03 12.33
22 ch3nh2 c n h -1 1 1 5 582.301 8.49 8.90 10.16
23 ch3f c f h -1 1 1 3 422.959 6.07 6.32 6.89
24 propene c h -1 3 6 861.578 11.99 12.91 15.01
25 nh3 n h -1 1 3 298.018 3.78 3.79 4.26
26 ethanol c o h -1 2 1 6 811.241 9.97 11.04 12.64
27 ch3nh c n h -1 1 1 4 474.629 12.63 12.88 14.00
28 c2h4 c h -1 2 4 564.095 7.41 7.70 8.89
29 methanol c o h -1 1 1 4 513.501 6.29 6.62 7.48
30 hcl h cl -1 1 1 107.499 -1.07 -1.07 -0.87
31 nh2 n h -1 1 2 182.591 5.79 5.79 6.08
32 nh n h -1 1 1 83.096 5.21 5.21 5.34
33 ch2nh2 c n h -1 1 1 4 482.276 13.88 14.15 15.25
34 bhf2 b h f -1 1 1 2 410.973 6.98 7.25 7.62
35 h2o h o -1 2 1 232.974 0.89 0.90 1.12
36 hf h f -1 1 1 141.640 0.04 0.04 0.11
37 ch2ch c h -1 2 3 446.081 11.77 11.94 12.91
38 oh o h -1 1 1 107.208 2.46 2.46 2.55
39 propyne c h -1 3 4 705.605 15.23 15.69 17.33
40 acetaldehyde c o h -1 2 1 4 677.864 16.55 17.21 18.57
41 allene c h -1 3 4 704.100 19.71 20.16 21.88
42 sif4 si f -1 1 4 577.780 -5.63 -5.00 -4.15
43 bf3 b f -1 1 3 470.973 10.11 10.30 10.84
44 c2h3f c f h -1 2 1 3 573.892 15.92 16.37 17.47
45 oxirane c o h -1 2 1 4 651.526 18.29 18.85 20.16
46 ch2f2 c f h -1 1 2 2 437.668 12.71 13.04 13.60
47 alf3 al f -1 1 3 430.967 -3.73 -3.42 -2.88
48 bef2 be f -1 1 2 309.099 6.70 6.81 7.13
49 ch2c c h -1 2 2 359.934 9.48 9.53 10.41
50 n2h4 h n -1 4 2 438.281 14.62 14.88 15.92
51 ch2nh c n h -1 1 1 3 439.441 12.48 12.63 13.57
52 alf al f -1 1 1 163.780 -0.79 -0.79 -0.49
53 acetic c o h -1 2 2 4 804.017 23.90 24.95 26.53
54 c2h2 c h -1 2 2 405.525 9.26 9.37 10.09
55 h2co h c o -1 2 1 1 374.658 11.22 11.33 11.91
56 h2cn h c n -1 2 1 1 343.749 15.72 15.78 16.53
57 bf b f -1 1 1 182.517 4.25 4.25 4.46
58 becl2 be cl -1 1 2 225.274 4.59 4.88 5.95
59 t-hcoh c o h -1 1 1 2 322.477 9.67 9.75 10.33
60 alcl3 al cl -1 1 3 312.651 -6.20 -5.33 -3.36
61 c-hcoh c o h -1 1 1 2 317.647 10.17 10.24 10.84
62 alcl al cl -1 1 1 122.618 -1.91 -1.90 -1.06
63 ketene c o h -1 2 1 2 533.462 24.65 24.94 25.98
64 sif si f -1 1 1 142.710 3.07 3.07 3.36
65 formic c o h -1 1 2 2 501.899 20.36 20.66 21.51
66 hcnh c n h -1 1 1 2 336.249 17.72 17.80 18.51
67 glyoxal c o h -1 2 2 2 635.101 28.00 28.66 29.95
68 hcof c o f h -1 1 1 1 1 403.743 19.93 20.11 20.69
69 nh2cl n cl h -1 1 1 2 248.059 10.27 10.39 11.27
70 cf4 c f -1 1 4 478.760 23.83 24.10 24.96
71 hccf c f h -1 2 1 1 398.472 19.83 19.99 20.71
72 hcn h c n -1 1 1 1 313.418 12.83 12.87 13.36
73 hnc h c n -1 1 1 1 298.203 13.09 13.12 13.67
74 cch c h -1 2 1 266.163 10.81 10.85 11.44
75 hco h c o -1 1 1 1 279.422 15.69 15.75 16.13
76 co c o -1 1 1 259.727 9.19 9.19 9.45
77 oxirene c o h -1 2 1 2 456.072 23.20 23.53 24.46
78 f2co c o f -1 1 1 2 420.636 26.99 27.14 27.84
79 hocn c o n h -1 1 1 1 1 410.066 23.98 24.17 24.92
80 hooh h o -1 2 2 269.089 12.86 12.96 13.37
81 t-n2h2 h n -1 2 2 296.534 17.80 17.87 18.55
82 hnco c o n h -1 1 1 1 1 434.737 29.67 29.85 30.63
83 c-n2h2 h n -1 2 2 291.135 18.34 18.39 19.10
84 cf2 c f -1 1 2 258.782 17.39 17.43 17.82
85 co2 c o -1 1 2 390.141 26.00 26.05 26.59
86 fccf c f -1 2 2 386.087 29.77 30.00 30.72
87 dioxirane c o h -1 1 2 2 410.029 23.59 23.85 24.63
88 cf c f -1 1 1 132.721 12.28 12.28 12.47
89 ssh s h -1 2 1 165.128 8.39 8.49 9.61
90 hocl h o cl -1 1 1 1 166.229 9.09 9.13 9.66
91 nccn n c -1 2 2 502.037 36.39 36.62 37.84
92 n2 n -1 2 228.485 14.73 14.73 15.00
93 n2h n h -1 2 1 224.864 22.17 22.18 22.66
94 ocs o c s -1 1 1 1 335.747 23.72 23.80 24.75
95 sio si o -1 1 1 193.052 3.40 3.40 3.81
96 clcn cl c n -1 1 1 1 285.447 21.19 21.35 22.27
97 hoo h o -1 1 2 175.533 19.41 19.43 19.73
98 hcno c o n h -1 1 1 1 1 364.971 35.99 36.14 36.93
99 honc c o n h -1 1 1 1 1 350.149 26.44 26.65 27.44
100 hno h n o -1 1 1 1 205.890 17.21 17.24 17.62
101 hof h o f -1 1 1 1 158.653 13.54 13.58 13.81
102 c-hono h n o -1 1 1 2 312.219 32.58 32.68 33.39
103 t-hono h n o -1 1 1 2 312.649 32.81 32.95 33.59
104 cs2 c s -1 1 2 280.778 20.52 20.65 22.19
105 hnnn h n -1 1 3 331.785 41.25 41.39 42.29
106 cs c s -1 1 1 172.218 7.16 7.17 7.76
107 cn c n -1 1 1 181.350 16.08 16.08 16.42
108 so3 s o -1 1 3 346.943 28.17 28.40 29.69
109 ccl2 c cl -1 1 2 177.357 16.69 16.78 18.15
110 bn3pi b n -1 1 1 105.815 -18.32 -18.32 -17.94
111 so2 s o -1 1 2 260.621 19.74 19.82 20.60
112 no n o -1 1 1 152.745 19.22 19.22 19.43
113 so s o -1 1 1 126.465 14.63 14.63 14.99
114 n2o n o -1 2 1 270.849 39.86 39.93 40.51
115 c-hooo h o -1 1 3 233.089 37.58 37.73 38.27
116 s2 s -1 2 104.251 10.99 10.99 11.80
117 p4 p -1 4 290.578 18.86 18.89 23.84
118 cl2 cl -1 2 59.750 5.94 5.95 6.59
119 o2 o -1 2 120.824 22.56 22.56 22.73
120 f2 f -1 2 39.042 13.69 13.69 13.79
121 t-hooo h o -1 1 3 233.297 38.38 38.56 39.04
122 s2o s o -1 2 1 208.781 19.65 19.77 21.10
123 p2 p -1 2 117.593 4.09 4.10 5.09
124 clf cl f -1 1 1 62.800 9.41 9.41 9.66
125 no2 n o -1 1 2 227.882 41.65 41.69 42.21
126 clo cl o -1 1 1 65.447 15.80 15.80 16.13
127 s3 s -1 3 168.364 16.98 17.16 19.21
128 cl2o cl o -1 2 1 101.457 17.98 18.08 19.15
129 s4-c2v s -1 4 234.348 25.09 25.53 29.42
130 of o f -1 1 1 53.075 18.73 18.73 18.86
131 c2 c -1 2 147.023 -3.12 -3.12 -2.70
132 oclo o cl -1 2 1 128.120 32.90 32.99 33.70
133 f2o f o -1 2 1 93.780 29.52 29.57 29.85
134 b2 b -1 2 67.459 9.18 9.18 9.75
135 fo2 f o -1 1 2 134.721 39.92 40.01 40.33
136 cloo cl o -1 1 2 126.385 34.87 35.02 35.60
137 foof f o -1 2 2 152.369 53.52 53.73 54.18
138 o3 o -1 3 147.428 37.14 37.17 37.60
139 bn b n -1 1 1 105.239 6.70 6.70 7.08
140 be2 be -1 2 2.669 6.99 7.08 8.21
MD 13.35 13.53 14.31
MAD 14.96 15.09 15.68
RMSD 18.50 18.63 19.26