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W4-11 results

Density functional: DSD-BLYP

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 -1.50 -1.50 -1.48
2 alh3 al h -1 1 3 213.169 -1.70 -1.61 -1.08
3 alh al h -1 1 1 73.570 -1.71 -1.71 -1.41
4 sih4 si h -1 1 4 324.945 -3.21 -2.97 -2.37
5 bh3 b h -1 1 3 281.287 0.68 0.74 0.98
6 bh b h -1 1 1 84.995 -2.16 -2.16 -2.04
7 ch2-trip c h -1 1 2 190.745 -1.01 -0.99 -0.84
8 sih si h -1 1 1 73.921 -1.20 -1.20 -0.96
9 si2h6 si h -1 2 6 535.885 -6.47 -5.75 -3.06
10 ch3 c h -1 1 3 307.870 -1.35 -1.32 -1.07
11 ch4 c h -1 1 4 420.420 -2.92 -2.89 -2.56
12 b2h6 b h -1 2 6 607.023 -1.98 -1.52 -0.62
13 sih3f si h f -1 1 3 1 382.753 -2.84 -2.45 -1.90
14 ph3 p h -1 1 3 242.267 -2.81 -2.75 -2.21
15 c2h6 c h -1 2 6 713.080 -4.84 -4.42 -3.74
16 propane c h -1 3 8 1007.909 -7.33 -6.33 -5.25
17 ch2-sing c h -1 1 2 181.456 -3.65 -3.65 -3.48
18 ch c h -1 1 1 84.221 -1.45 -1.45 -1.36
19 h2s h s -1 2 1 183.913 -3.29 -3.28 -2.95
20 hs h s -1 1 1 87.731 -1.30 -1.30 -1.13
21 c2h5f c h f -1 2 5 1 721.502 -4.94 -4.33 -3.75
22 ch3nh2 c n h -1 1 1 5 582.301 -3.38 -3.08 -2.52
23 ch3f c f h -1 1 1 3 422.959 -2.68 -2.47 -2.26
24 propene c h -1 3 6 861.578 -5.63 -5.02 -3.86
25 nh3 n h -1 1 3 298.018 -1.70 -1.69 -1.48
26 ethanol c o h -1 2 1 6 811.241 -6.30 -5.56 -4.85
27 ch3nh c n h -1 1 1 4 474.629 -2.28 -2.09 -1.55
28 c2h4 c h -1 2 4 564.095 -3.63 -3.43 -2.77
29 methanol c o h -1 1 1 4 513.501 -4.02 -3.75 -3.41
30 hcl h cl -1 1 1 107.499 -1.98 -1.98 -1.84
31 nh2 n h -1 1 2 182.591 -0.50 -0.50 -0.36
32 nh n h -1 1 1 83.096 0.20 0.20 0.26
33 ch2nh2 c n h -1 1 1 4 482.276 -1.80 -1.60 -1.05
34 bhf2 b h f -1 1 1 2 410.973 0.37 0.61 0.78
35 h2o h o -1 2 1 232.974 -2.70 -2.69 -2.59
36 hf h f -1 1 1 141.640 -1.86 -1.86 -1.83
37 ch2ch c h -1 2 3 446.081 -3.50 -3.38 -2.80
38 oh o h -1 1 1 107.208 -1.20 -1.20 -1.15
39 propyne c h -1 3 4 705.605 -3.01 -2.73 -1.69
40 acetaldehyde c o h -1 2 1 4 677.864 -3.75 -3.31 -2.58
41 allene c h -1 3 4 704.100 -3.49 -3.23 -2.11
42 sif4 si f -1 1 4 577.780 -5.98 -5.45 -4.71
43 bf3 b f -1 1 3 470.973 -0.29 -0.12 0.20
44 c2h3f c f h -1 2 1 3 573.892 -3.53 -3.21 -2.60
45 oxirane c o h -1 2 1 4 651.526 -4.50 -4.07 -3.42
46 ch2f2 c f h -1 1 2 2 437.668 -2.81 -2.52 -2.33
47 alf3 al f -1 1 3 430.967 -3.10 -2.90 -2.22
48 bef2 be f -1 1 2 309.099 1.85 1.92 2.17
49 ch2c c h -1 2 2 359.934 -3.46 -3.42 -2.86
50 n2h4 h n -1 4 2 438.281 -2.19 -1.99 -1.54
51 ch2nh c n h -1 1 1 3 439.441 -2.17 -2.06 -1.55
52 alf al f -1 1 1 163.780 -1.48 -1.48 -1.11
53 acetic c o h -1 2 2 4 804.017 -4.99 -4.30 -3.44
54 c2h2 c h -1 2 2 405.525 -1.64 -1.57 -1.10
55 h2co h c o -1 2 1 1 374.658 -1.95 -1.85 -1.56
56 h2cn h c n -1 2 1 1 343.749 -2.47 -2.42 -2.00
57 bf b f -1 1 1 182.517 -0.61 -0.61 -0.45
58 becl2 be cl -1 1 2 225.274 1.04 1.27 2.60
59 t-hcoh c o h -1 1 1 2 322.477 -3.53 -3.47 -3.15
60 alcl3 al cl -1 1 3 312.651 -5.97 -5.25 -1.53
61 c-hcoh c o h -1 1 1 2 317.647 -3.57 -3.51 -3.19
62 alcl al cl -1 1 1 122.618 -2.46 -2.45 -0.61
63 ketene c o h -1 2 1 2 533.462 -0.69 -0.52 0.17
64 sif si f -1 1 1 142.710 -0.70 -0.70 -0.38
65 formic c o h -1 1 2 2 501.899 -2.57 -2.32 -1.90
66 hcnh c n h -1 1 1 2 336.249 -0.68 -0.64 -0.21
67 glyoxal c o h -1 2 2 2 635.101 -3.06 -2.58 -1.83
68 hcof c o f h -1 1 1 1 1 403.743 -1.52 -1.37 -1.07
69 nh2cl n cl h -1 1 1 2 248.059 -2.70 -2.60 -2.02
70 cf4 c f -1 1 4 478.760 -4.46 -4.22 -3.80
71 hccf c f h -1 2 1 1 398.472 -1.28 -1.15 -0.68
72 hcn h c n -1 1 1 1 313.418 0.11 0.14 0.45
73 hnc h c n -1 1 1 1 298.203 -0.44 -0.41 -0.06
74 cch c h -1 2 1 266.163 -4.68 -4.64 -4.22
75 hco h c o -1 1 1 1 279.422 -0.10 -0.05 0.17
76 co c o -1 1 1 259.727 -0.95 -0.95 -0.77
77 oxirene c o h -1 2 1 2 456.072 -3.94 -3.68 -3.12
78 f2co c o f -1 1 1 2 420.636 -1.78 -1.65 -1.25
79 hocn c o n h -1 1 1 1 1 410.066 -0.42 -0.28 0.18
80 hooh h o -1 2 2 269.089 -4.57 -4.48 -4.30
81 t-n2h2 h n -1 2 2 296.534 -1.97 -1.93 -1.57
82 hnco c o n h -1 1 1 1 1 434.737 1.52 1.63 2.13
83 c-n2h2 h n -1 2 2 291.135 -2.05 -2.02 -1.64
84 cf2 c f -1 1 2 258.782 -2.65 -2.62 -2.38
85 co2 c o -1 1 2 390.141 0.87 0.91 1.26
86 fccf c f -1 2 2 386.087 -1.27 -1.09 -0.60
87 dioxirane c o h -1 1 2 2 410.029 -4.60 -4.38 -4.01
88 cf c f -1 1 1 132.721 -0.38 -0.38 -0.26
89 ssh s h -1 2 1 165.128 -3.93 -3.84 -2.40
90 hocl h o cl -1 1 1 1 166.229 -3.69 -3.65 -3.28
91 nccn n c -1 2 2 502.037 3.12 3.28 4.18
92 n2 n -1 2 228.485 0.93 0.93 1.11
93 n2h n h -1 2 1 224.864 -0.32 -0.30 -0.03
94 ocs o c s -1 1 1 1 335.747 0.38 0.45 1.35
95 sio si o -1 1 1 193.052 -1.08 -1.08 -0.61
96 clcn cl c n -1 1 1 1 285.447 -0.09 0.05 0.84
97 hoo h o -1 1 2 175.533 -3.60 -3.58 -3.42
98 hcno c o n h -1 1 1 1 1 364.971 1.97 2.07 2.57
99 honc c o n h -1 1 1 1 1 350.149 -1.78 -1.61 -1.14
100 hno h n o -1 1 1 1 205.890 -2.74 -2.72 -2.52
101 hof h o f -1 1 1 1 158.653 -4.11 -4.08 -3.97
102 c-hono h n o -1 1 1 2 312.219 -2.83 -2.73 -2.37
103 t-hono h n o -1 1 1 2 312.649 -2.93 -2.84 -2.48
104 cs2 c s -1 1 2 280.778 -0.68 -0.56 1.16
105 hnnn h n -1 1 3 331.785 3.91 4.01 4.53
106 cs c s -1 1 1 172.218 -3.07 -3.07 -2.38
107 cn c n -1 1 1 181.350 -4.57 -4.57 -4.32
108 so3 s o -1 1 3 346.943 -4.86 -4.66 -3.61
109 ccl2 c cl -1 1 2 177.357 -4.87 -4.78 -3.36
110 bn3pi b n -1 1 1 105.815 1.10 1.10 1.44
111 so2 s o -1 1 2 260.621 -3.26 -3.19 -2.51
112 no n o -1 1 1 152.745 0.20 0.20 0.33
113 so s o -1 1 1 126.465 -0.78 -0.78 -0.44
114 n2o n o -1 2 1 270.849 3.75 3.81 4.15
115 c-hooo h o -1 1 3 233.089 -8.57 -8.44 -8.19
116 s2 s -1 2 104.251 -2.02 -2.02 -0.75
117 p4 p -1 4 290.578 -4.79 -4.77 4.06
118 cl2 cl -1 2 59.750 -3.29 -3.28 -2.47
119 o2 o -1 2 120.824 -0.27 -0.27 -0.17
120 f2 f -1 2 39.042 -4.40 -4.40 -4.34
121 t-hooo h o -1 1 3 233.297 -15.36 -15.24 -14.99
122 s2o s o -1 2 1 208.781 -4.35 -4.25 -2.54
123 p2 p -1 2 117.593 -2.21 -2.21 -0.37
124 clf cl f -1 1 1 62.800 -2.69 -2.69 -2.50
125 no2 n o -1 1 2 227.882 1.58 1.61 1.93
126 clo cl o -1 1 1 65.447 -4.11 -4.10 -3.82
127 s3 s -1 3 168.364 -5.74 -5.57 -2.65
128 cl2o cl o -1 2 1 101.457 -4.62 -4.53 -3.51
129 s4-c2v s -1 4 234.348 -6.22 -5.82 -0.55
130 of o f -1 1 1 53.075 -3.12 -3.12 -3.05
131 c2 c -1 2 147.023 -10.46 -10.46 -10.09
132 oclo o cl -1 2 1 128.120 -2.58 -2.50 -1.93
133 f2o f o -1 2 1 93.780 -5.49 -5.44 -5.31
134 b2 b -1 2 67.459 -7.34 -7.34 -6.64
135 fo2 f o -1 1 2 134.721 -17.49 -17.41 -17.26
136 cloo cl o -1 1 2 126.385 -10.82 -10.68 -10.28
137 foof f o -1 2 2 152.369 -8.12 -7.96 -7.74
138 o3 o -1 3 147.428 -3.04 -3.01 -2.76
139 bn b n -1 1 1 105.239 -2.28 -2.28 -1.95
140 be2 be -1 2 2.669 -1.20 -1.12 0.32
MD -2.72 -2.59 -1.95
MAD 3.06 2.95 2.51
RMSD 4.00 3.87 3.48