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W4-11 results

Density functional: B3P86

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 2.60 2.60 2.65
2 alh3 al h -1 1 3 213.169 2.92 3.15 3.65
3 alh al h -1 1 1 73.570 -0.49 -0.49 -0.17
4 sih4 si h -1 1 4 324.945 4.60 5.09 5.76
5 bh3 b h -1 1 3 281.287 7.57 7.68 8.08
6 bh b h -1 1 1 84.995 -0.67 -0.67 -0.49
7 ch2-trip c h -1 1 2 190.745 8.25 8.28 8.55
8 sih si h -1 1 1 73.921 1.61 1.61 1.90
9 si2h6 si h -1 2 6 535.885 6.68 8.15 10.34
10 ch3 c h -1 1 3 307.870 9.37 9.43 9.87
11 ch4 c h -1 1 4 420.420 9.30 9.37 9.98
12 b2h6 b h -1 2 6 607.023 16.84 17.79 19.04
13 sih3f si h f -1 1 3 1 382.753 -0.12 0.69 1.12
14 ph3 p h -1 1 3 242.267 6.29 6.40 7.15
15 c2h6 c h -1 2 6 713.080 15.08 16.01 17.09
16 propane c h -1 3 8 1007.909 19.99 22.25 23.80
17 ch2-sing c h -1 1 2 181.456 1.63 1.64 1.93
18 ch c h -1 1 1 84.221 2.15 2.15 2.30
19 h2s h s -1 2 1 183.913 2.72 2.75 3.22
20 hs h s -1 1 1 87.731 2.53 2.53 2.76
21 c2h5f c h f -1 2 5 1 721.502 13.09 14.44 15.22
22 ch3nh2 c n h -1 1 1 5 582.301 13.78 14.42 15.37
23 ch3f c f h -1 1 1 3 422.959 7.57 7.97 8.33
24 propene c h -1 3 6 861.578 16.56 17.94 19.63
25 nh3 n h -1 1 3 298.018 7.28 7.30 7.72
26 ethanol c o h -1 2 1 6 811.241 14.16 15.79 16.80
27 ch3nh c n h -1 1 1 4 474.629 15.04 15.43 16.34
28 c2h4 c h -1 2 4 564.095 10.57 11.00 12.02
29 methanol c o h -1 1 1 4 513.501 8.94 9.47 10.06
30 hcl h cl -1 1 1 107.499 0.69 0.69 0.89
31 nh2 n h -1 1 2 182.591 7.41 7.42 7.68
32 nh n h -1 1 1 83.096 5.60 5.60 5.71
33 ch2nh2 c n h -1 1 1 4 482.276 15.40 15.82 16.72
34 bhf2 b h f -1 1 1 2 410.973 1.32 1.77 1.96
35 h2o h o -1 2 1 232.974 1.75 1.76 1.96
36 hf h f -1 1 1 141.640 -0.32 -0.32 -0.26
37 ch2ch c h -1 2 3 446.081 11.35 11.61 12.48
38 oh o h -1 1 1 107.208 2.38 2.38 2.47
39 propyne c h -1 3 4 705.605 11.62 12.28 13.79
40 acetaldehyde c o h -1 2 1 4 677.864 11.48 12.48 13.49
41 allene c h -1 3 4 704.100 14.97 15.63 17.23
42 sif4 si f -1 1 4 577.780 -16.97 -15.96 -15.38
43 bf3 b f -1 1 3 470.973 -2.51 -2.20 -1.77
44 c2h3f c f h -1 2 1 3 573.892 9.90 10.59 11.44
45 oxirane c o h -1 2 1 4 651.526 12.71 13.59 14.54
46 ch2f2 c f h -1 1 2 2 437.668 5.70 6.24 6.55
47 alf3 al f -1 1 3 430.967 -13.56 -13.09 -12.61
48 bef2 be f -1 1 2 309.099 -1.88 -1.71 -1.44
49 ch2c c h -1 2 2 359.934 5.62 5.72 6.55
50 n2h4 h n -1 4 2 438.281 13.10 13.51 14.32
51 ch2nh c n h -1 1 1 3 439.441 8.96 9.19 10.01
52 alf al f -1 1 1 163.780 -5.01 -5.00 -4.66
53 acetic c o h -1 2 2 4 804.017 11.51 13.07 14.17
54 c2h2 c h -1 2 2 405.525 4.17 4.33 5.00
55 h2co h c o -1 2 1 1 374.658 4.82 5.01 5.48
56 h2cn h c n -1 2 1 1 343.749 9.47 9.56 10.25
57 bf b f -1 1 1 182.517 -1.66 -1.66 -1.45
58 becl2 be cl -1 1 2 225.274 0.76 1.22 2.44
59 t-hcoh c o h -1 1 1 2 322.477 4.33 4.46 4.97
60 alcl3 al cl -1 1 3 312.651 -10.27 -8.88 -6.51
61 c-hcoh c o h -1 1 1 2 317.647 4.47 4.58 5.12
62 alcl al cl -1 1 1 122.618 -3.88 -3.87 -2.82
63 ketene c o h -1 2 1 2 533.462 10.29 10.71 11.64
64 sif si f -1 1 1 142.710 -1.69 -1.69 -1.36
65 formic c o h -1 1 2 2 501.899 6.00 6.48 7.12
66 hcnh c n h -1 1 1 2 336.249 9.81 9.93 10.58
67 glyoxal c o h -1 2 2 2 635.101 6.50 7.52 8.49
68 hcof c o f h -1 1 1 1 1 403.743 4.14 4.43 4.89
69 nh2cl n cl h -1 1 1 2 248.059 6.03 6.22 7.04
70 cf4 c f -1 1 4 478.760 0.89 1.33 1.99
71 hccf c f h -1 2 1 1 398.472 5.18 5.43 6.09
72 hcn h c n -1 1 1 1 313.418 1.43 1.50 1.95
73 hnc h c n -1 1 1 1 298.203 2.97 3.02 3.55
74 cch c h -1 2 1 266.163 2.31 2.39 2.96
75 hco h c o -1 1 1 1 279.422 5.13 5.22 5.56
76 co c o -1 1 1 259.727 -3.10 -3.10 -2.84
77 oxirene c o h -1 2 1 2 456.072 7.09 7.61 8.36
78 f2co c o f -1 1 1 2 420.636 3.21 3.46 4.06
79 hocn c o n h -1 1 1 1 1 410.066 4.35 4.65 5.30
80 hooh h o -1 2 2 269.089 3.35 3.52 3.84
81 t-n2h2 h n -1 2 2 296.534 6.86 6.96 7.56
82 hnco c o n h -1 1 1 1 1 434.737 8.79 9.05 9.76
83 c-n2h2 h n -1 2 2 291.135 6.97 7.04 7.68
84 cf2 c f -1 1 2 258.782 1.21 1.27 1.63
85 co2 c o -1 1 2 390.141 2.81 2.89 3.40
86 fccf c f -1 2 2 386.087 5.74 6.08 6.72
87 dioxirane c o h -1 1 2 2 410.029 5.59 6.00 6.58
88 cf c f -1 1 1 132.721 3.14 3.14 3.33
89 ssh s h -1 2 1 165.128 3.90 4.06 5.29
90 hocl h o cl -1 1 1 1 166.229 1.27 1.34 1.86
91 nccn n c -1 2 2 502.037 3.13 3.48 4.69
92 n2 n -1 2 228.485 -1.86 -1.86 -1.59
93 n2h n h -1 2 1 224.864 7.89 7.91 8.37
94 ocs o c s -1 1 1 1 335.747 3.08 3.21 4.21
95 sio si o -1 1 1 193.052 -6.45 -6.45 -5.99
96 clcn cl c n -1 1 1 1 285.447 1.37 1.63 2.56
97 hoo h o -1 1 2 175.533 6.06 6.10 6.37
98 hcno c o n h -1 1 1 1 1 364.971 10.24 10.47 11.19
99 honc c o n h -1 1 1 1 1 350.149 5.80 6.14 6.82
100 hno h n o -1 1 1 1 205.890 2.20 2.24 2.59
101 hof h o f -1 1 1 1 158.653 1.69 1.75 1.94
102 c-hono h n o -1 1 1 2 312.219 5.81 5.98 6.59
103 t-hono h n o -1 1 1 2 312.649 5.71 5.92 6.48
104 cs2 c s -1 1 2 280.778 2.34 2.55 4.33
105 hnnn h n -1 1 3 331.785 12.25 12.47 13.29
106 cs c s -1 1 1 172.218 -4.00 -4.00 -3.33
107 cn c n -1 1 1 181.350 -1.69 -1.69 -1.34
108 so3 s o -1 1 3 346.943 -3.64 -3.27 -2.03
109 ccl2 c cl -1 1 2 177.357 1.32 1.48 2.99
110 bn3pi b n -1 1 1 105.815 5.91 5.91 6.31
111 so2 s o -1 1 2 260.621 -3.99 -3.86 -3.07
112 no n o -1 1 1 152.745 2.29 2.29 2.49
113 so s o -1 1 1 126.465 2.36 2.36 2.75
114 n2o n o -1 2 1 270.849 7.25 7.36 7.90
115 c-hooo h o -1 1 3 233.089 7.45 7.68 8.10
116 s2 s -1 2 104.251 2.59 2.59 3.55
117 p4 p -1 4 290.578 -0.45 -0.41 5.64
118 cl2 cl -1 2 59.750 -0.44 -0.43 0.30
119 o2 o -1 2 120.824 5.47 5.47 5.63
120 f2 f -1 2 39.042 -1.07 -1.06 -0.97
121 t-hooo h o -1 1 3 233.297 6.83 7.10 7.48
122 s2o s o -1 2 1 208.781 -2.46 -2.27 -0.77
123 p2 p -1 2 117.593 -3.58 -3.58 -2.37
124 clf cl f -1 1 1 62.800 -0.03 -0.02 0.23
125 no2 n o -1 1 2 227.882 8.88 8.93 9.43
126 clo cl o -1 1 1 65.447 3.20 3.21 3.55
127 s3 s -1 3 168.364 -1.86 -1.56 0.88
128 cl2o cl o -1 2 1 101.457 0.03 0.19 1.36
129 s4-c2v s -1 4 234.348 -3.42 -2.70 1.98
130 of o f -1 1 1 53.075 3.73 3.73 3.86
131 c2 c -1 2 147.023 -25.13 -25.13 -24.68
132 oclo o cl -1 2 1 128.120 4.81 4.96 5.66
133 f2o f o -1 2 1 93.780 2.72 2.81 3.04
134 b2 b -1 2 67.459 -2.52 -2.52 -1.87
135 fo2 f o -1 1 2 134.721 4.63 4.78 5.03
136 cloo cl o -1 1 2 126.385 4.79 5.03 5.57
137 foof f o -1 2 2 152.369 5.92 6.25 6.58
138 o3 o -1 3 147.428 -2.65 -2.60 -2.20
139 bn b n -1 1 1 105.239 -14.03 -14.03 -13.62
140 be2 be -1 2 2.669 3.15 3.29 4.60
MD 3.87 4.15 4.87
MAD 5.88 6.09 6.52
RMSD 7.50 7.78 8.26