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W4-11 results

Density functional: B3LYP

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 0.93 0.93 1.02
2 alh3 al h -1 1 3 213.169 -0.70 -0.45 0.55
3 alh al h -1 1 1 73.570 -0.87 -0.87 -0.31
4 sih4 si h -1 1 4 324.945 -1.22 -0.60 0.77
5 bh3 b h -1 1 3 281.287 3.42 3.57 4.31
6 bh b h -1 1 1 84.995 -1.31 -1.31 -0.99
7 ch2-trip c h -1 1 2 190.745 1.31 1.35 1.84
8 sih si h -1 1 1 73.921 0.88 0.88 1.39
9 si2h6 si h -1 2 6 535.885 -5.40 -3.52 0.46
10 ch3 c h -1 1 3 307.870 1.84 1.91 2.71
11 ch4 c h -1 1 4 420.420 0.11 0.20 1.31
12 b2h6 b h -1 2 6 607.023 1.88 3.10 5.61
13 sih3f si h f -1 1 3 1 382.753 -5.14 -4.14 -3.02
14 ph3 p h -1 1 3 242.267 2.22 2.37 3.72
15 c2h6 c h -1 2 6 713.080 -2.50 -1.38 0.90
16 propane c h -1 3 8 1007.909 -6.09 -3.35 0.15
17 ch2-sing c h -1 1 2 181.456 -1.06 -1.05 -0.53
18 ch c h -1 1 1 84.221 0.96 0.96 1.23
19 h2s h s -1 2 1 183.913 -2.03 -1.99 -1.15
20 hs h s -1 1 1 87.731 0.35 0.36 0.76
21 c2h5f c h f -1 2 5 1 721.502 -4.45 -2.79 -0.85
22 ch3nh2 c n h -1 1 1 5 582.301 0.67 1.47 3.40
23 ch3f c f h -1 1 1 3 422.959 -1.67 -1.14 -0.34
24 propene c h -1 3 6 861.578 -4.42 -2.76 0.64
25 nh3 n h -1 1 3 298.018 2.19 2.21 2.95
26 ethanol c o h -1 2 1 6 811.241 -6.19 -4.18 -1.79
27 ch3nh c n h -1 1 1 4 474.629 4.25 4.75 6.50
28 c2h4 c h -1 2 4 564.095 -1.75 -1.22 0.72
29 methanol c o h -1 1 1 4 513.501 -3.04 -2.36 -1.10
30 hcl h cl -1 1 1 107.499 -2.55 -2.55 -2.20
31 nh2 n h -1 1 2 182.591 4.67 4.68 5.14
32 nh n h -1 1 1 83.096 4.52 4.52 4.72
33 ch2nh2 c n h -1 1 1 4 482.276 4.12 4.64 6.40
34 bhf2 b h f -1 1 1 2 410.973 -3.33 -2.72 -2.22
35 h2o h o -1 2 1 232.974 -2.77 -2.77 -2.41
36 hf h f -1 1 1 141.640 -2.85 -2.85 -2.74
37 ch2ch c h -1 2 3 446.081 0.44 0.75 2.38
38 oh o h -1 1 1 107.208 0.56 0.56 0.71
39 propyne c h -1 3 4 705.605 -4.51 -3.73 -0.94
40 acetaldehyde c o h -1 2 1 4 677.864 -3.93 -2.73 -0.55
41 allene c h -1 3 4 704.100 -1.19 -0.45 2.50
42 sif4 si f -1 1 4 577.780 -21.65 -20.32 -18.96
43 bf3 b f -1 1 3 470.973 -7.70 -7.28 -6.43
44 c2h3f c f h -1 2 1 3 573.892 -3.11 -2.25 -0.48
45 oxirane c o h -1 2 1 4 651.526 -5.47 -4.35 -2.34
46 ch2f2 c f h -1 1 2 2 437.668 -4.32 -3.59 -2.83
47 alf3 al f -1 1 3 430.967 -15.19 -14.64 -13.60
48 bef2 be f -1 1 2 309.099 -1.15 -0.95 -0.40
49 ch2c c h -1 2 2 359.934 -1.09 -0.97 0.52
50 n2h4 h n -1 4 2 438.281 4.28 4.79 6.38
51 ch2nh c n h -1 1 1 3 439.441 1.12 1.40 2.94
52 alf al f -1 1 1 163.780 -4.44 -4.44 -3.85
53 acetic c o h -1 2 2 4 804.017 -7.80 -5.92 -3.39
54 c2h2 c h -1 2 2 405.525 -3.27 -3.07 -1.84
55 h2co h c o -1 2 1 1 374.658 -2.07 -1.82 -0.91
56 h2cn h c n -1 2 1 1 343.749 3.96 4.08 5.32
57 bf b f -1 1 1 182.517 -2.74 -2.74 -2.36
58 becl2 be cl -1 1 2 225.274 -3.19 -2.59 -0.54
59 t-hcoh c o h -1 1 1 2 322.477 -2.47 -2.31 -1.36
60 alcl3 al cl -1 1 3 312.651 -19.22 -17.40 -13.46
61 c-hcoh c o h -1 1 1 2 317.647 -2.27 -2.13 -1.14
62 alcl al cl -1 1 1 122.618 -5.90 -5.87 -4.05
63 ketene c o h -1 2 1 2 533.462 -1.10 -0.60 1.19
64 sif si f -1 1 1 142.710 -1.70 -1.70 -1.13
65 formic c o h -1 1 2 2 501.899 -4.77 -4.15 -2.83
66 hcnh c n h -1 1 1 2 336.249 3.86 3.99 5.19
67 glyoxal c o h -1 2 2 2 635.101 -6.40 -5.12 -3.06
68 hcof c o f h -1 1 1 1 1 403.743 -3.95 -3.57 -2.66
69 nh2cl n cl h -1 1 1 2 248.059 -0.43 -0.17 1.32
70 cf4 c f -1 1 4 478.760 -12.25 -11.66 -10.34
71 hccf c f h -1 2 1 1 398.472 -3.59 -3.26 -2.05
72 hcn h c n -1 1 1 1 313.418 -1.25 -1.16 -0.33
73 hnc h c n -1 1 1 1 298.203 0.08 0.15 1.09
74 cch c h -1 2 1 266.163 -4.21 -4.11 -3.09
75 hco h c o -1 1 1 1 279.422 0.15 0.26 0.90
76 co c o -1 1 1 259.727 -5.27 -5.27 -4.82
77 oxirene c o h -1 2 1 2 456.072 -5.40 -4.73 -3.22
78 f2co c o f -1 1 1 2 420.636 -6.65 -6.31 -5.18
79 hocn c o n h -1 1 1 1 1 410.066 -2.38 -2.01 -0.77
80 hooh h o -1 2 2 269.089 -3.13 -2.91 -2.28
81 t-n2h2 h n -1 2 2 296.534 3.14 3.26 4.37
82 hnco c o n h -1 1 1 1 1 434.737 1.53 1.84 3.19
83 c-n2h2 h n -1 2 2 291.135 3.31 3.40 4.57
84 cf2 c f -1 1 2 258.782 -4.38 -4.31 -3.65
85 co2 c o -1 1 2 390.141 -3.86 -3.74 -2.83
86 fccf c f -1 2 2 386.087 -4.09 -3.64 -2.43
87 dioxirane c o h -1 1 2 2 410.029 -6.20 -5.65 -4.47
88 cf c f -1 1 1 132.721 0.56 0.56 0.90
89 ssh s h -1 2 1 165.128 -2.20 -1.98 0.19
90 hocl h o cl -1 1 1 1 166.229 -3.94 -3.84 -2.92
91 nccn n c -1 2 2 502.037 -1.25 -0.81 1.34
92 n2 n -1 2 228.485 -0.58 -0.58 -0.11
93 n2h n h -1 2 1 224.864 6.44 6.47 7.27
94 ocs o c s -1 1 1 1 335.747 -3.93 -3.75 -1.99
95 sio si o -1 1 1 193.052 -5.88 -5.88 -5.08
96 clcn cl c n -1 1 1 1 285.447 -3.90 -3.55 -1.90
97 hoo h o -1 1 2 175.533 1.29 1.35 1.84
98 hcno c o n h -1 1 1 1 1 364.971 2.52 2.81 4.14
99 honc c o n h -1 1 1 1 1 350.149 -1.01 -0.58 0.72
100 hno h n o -1 1 1 1 205.890 -0.78 -0.72 -0.09
101 hof h o f -1 1 1 1 158.653 -2.19 -2.10 -1.74
102 c-hono h n o -1 1 1 2 312.219 -1.16 -0.93 0.20
103 t-hono h n o -1 1 1 2 312.649 -1.02 -0.78 0.29
104 cs2 c s -1 1 2 280.778 -5.25 -4.96 -1.96
105 hnnn h n -1 1 3 331.785 8.01 8.29 9.79
106 cs c s -1 1 1 172.218 -6.86 -6.85 -5.69
107 cn c n -1 1 1 181.350 -2.95 -2.95 -2.35
108 so3 s o -1 1 3 346.943 -15.11 -14.60 -12.34
109 ccl2 c cl -1 1 2 177.357 -7.07 -6.85 -4.24
110 bn3pi b n -1 1 1 105.815 -31.86 -31.85 -31.15
111 so2 s o -1 1 2 260.621 -10.10 -9.92 -8.51
112 no n o -1 1 1 152.745 1.23 1.23 1.59
113 so s o -1 1 1 126.465 -0.32 -0.32 0.36
114 n2o n o -1 2 1 270.849 3.14 3.29 4.26
115 c-hooo h o -1 1 3 233.089 0.16 0.48 1.31
116 s2 s -1 2 104.251 -1.35 -1.35 0.32
117 p4 p -1 4 290.578 -12.87 -12.81 -2.37
118 cl2 cl -1 2 59.750 -4.55 -4.53 -3.26
119 o2 o -1 2 120.824 1.95 1.95 2.23
120 f2 f -1 2 39.042 -2.68 -2.68 -2.51
121 t-hooo h o -1 1 3 233.297 -0.09 0.23 1.01
122 s2o s o -1 2 1 208.781 -9.38 -9.12 -6.52
123 p2 p -1 2 117.593 -2.55 -2.55 -0.45
124 clf cl f -1 1 1 62.800 -2.49 -2.49 -2.04
125 no2 n o -1 1 2 227.882 3.09 3.16 4.04
126 clo cl o -1 1 1 65.447 0.18 0.18 0.79
127 s3 s -1 3 168.364 -9.60 -9.18 -5.06
128 cl2o cl o -1 2 1 101.457 -5.66 -5.44 -3.43
129 s4-c2v s -1 4 234.348 -15.87 -14.88 -7.06
130 of o f -1 1 1 53.075 1.70 1.70 1.92
131 c2 c -1 2 147.023 -28.21 -28.21 -27.42
132 oclo o cl -1 2 1 128.120 -3.65 -3.46 -2.18
133 f2o f o -1 2 1 93.780 -1.38 -1.25 -0.82
134 b2 b -1 2 67.459 -7.75 -7.75 -6.63
135 fo2 f o -1 1 2 134.721 0.06 0.25 0.74
136 cloo cl o -1 1 2 126.385 -0.20 0.13 1.10
137 foof f o -1 2 2 152.369 -0.43 -0.02 0.69
138 o3 o -1 3 147.428 -8.83 -8.76 -8.04
139 bn b n -1 1 1 105.239 -13.76 -13.76 -13.05
140 be2 be -1 2 2.669 1.44 1.64 3.89
MD -2.95 -2.60 -1.25
MAD 4.22 3.97 3.40
RMSD 6.44 6.19 5.53