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W4-11 results

Density functional: B1LYP

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 -0.33 -0.33 -0.27
2 alh3 al h -1 1 3 213.169 -2.73 -2.48 -1.21
3 alh al h -1 1 1 73.570 -1.73 -1.72 -1.01
4 sih4 si h -1 1 4 324.945 -4.15 -3.47 -1.98
5 bh3 b h -1 1 3 281.287 0.89 1.05 1.71
6 bh b h -1 1 1 84.995 -2.34 -2.34 -2.02
7 ch2-trip c h -1 1 2 190.745 -1.11 -1.07 -0.64
8 sih si h -1 1 1 73.921 0.04 0.05 0.64
9 si2h6 si h -1 2 6 535.885 -10.47 -8.42 -2.52
10 ch3 c h -1 1 3 307.870 -1.53 -1.45 -0.77
11 ch4 c h -1 1 4 420.420 -4.61 -4.50 -3.59
12 b2h6 b h -1 2 6 607.023 -4.64 -3.32 -0.96
13 sih3f si h f -1 1 3 1 382.753 -9.27 -8.19 -6.89
14 ph3 p h -1 1 3 242.267 -0.70 -0.53 0.87
15 c2h6 c h -1 2 6 713.080 -10.71 -9.51 -7.64
16 propane c h -1 3 8 1007.909 -17.88 -15.01 -12.07
17 ch2-sing c h -1 1 2 181.456 -3.48 -3.47 -3.01
18 ch c h -1 1 1 84.221 -0.16 -0.16 0.09
19 h2s h s -1 2 1 183.913 -4.65 -4.61 -3.74
20 hs h s -1 1 1 87.731 -0.91 -0.91 -0.48
21 c2h5f c h f -1 2 5 1 721.502 -14.16 -12.40 -10.86
22 ch3nh2 c n h -1 1 1 5 582.301 -7.25 -6.39 -4.83
23 ch3f c f h -1 1 1 3 422.959 -7.77 -7.17 -6.60
24 propene c h -1 3 6 861.578 -15.06 -13.32 -10.18
25 nh3 n h -1 1 3 298.018 -2.21 -2.18 -1.58
26 ethanol c o h -1 2 1 6 811.241 -17.45 -15.32 -13.41
27 ch3nh c n h -1 1 1 4 474.629 -2.25 -1.71 -0.23
28 c2h4 c h -1 2 4 564.095 -8.74 -8.18 -6.39
29 methanol c o h -1 1 1 4 513.501 -10.72 -9.96 -9.00
30 hcl h cl -1 1 1 107.499 -4.11 -4.11 -3.76
31 nh2 n h -1 1 2 182.591 1.98 1.99 2.37
32 nh n h -1 1 1 83.096 3.30 3.30 3.47
33 ch2nh2 c n h -1 1 1 4 482.276 -2.96 -2.41 -0.90
34 bhf2 b h f -1 1 1 2 410.973 -8.97 -8.30 -7.87
35 h2o h o -1 2 1 232.974 -6.95 -6.94 -6.65
36 hf h f -1 1 1 141.640 -5.54 -5.54 -5.45
37 ch2ch c h -1 2 3 446.081 -5.54 -5.22 -3.66
38 oh o h -1 1 1 107.208 -1.47 -1.47 -1.34
39 propyne c h -1 3 4 705.605 -14.01 -13.20 -10.42
40 acetaldehyde c o h -1 2 1 4 677.864 -14.10 -12.84 -10.89
41 allene c h -1 3 4 704.100 -10.92 -10.17 -7.18
42 sif4 si f -1 1 4 577.780 -29.59 -28.12 -26.42
43 bf3 b f -1 1 3 470.973 -14.71 -14.24 -13.42
44 c2h3f c f h -1 2 1 3 573.892 -11.82 -10.91 -9.28
45 oxirane c o h -1 2 1 4 651.526 -15.96 -14.74 -13.01
46 ch2f2 c f h -1 1 2 2 437.668 -11.95 -11.13 -10.60
47 alf3 al f -1 1 3 430.967 -21.30 -20.71 -19.20
48 bef2 be f -1 1 2 309.099 -5.53 -5.32 -4.71
49 ch2c c h -1 2 2 359.934 -6.32 -6.18 -4.70
50 n2h4 h n -1 4 2 438.281 -3.47 -2.91 -1.64
51 ch2nh c n h -1 1 1 3 439.441 -5.61 -5.30 -3.92
52 alf al f -1 1 1 163.780 -6.78 -6.78 -5.93
53 acetic c o h -1 2 2 4 804.017 -21.20 -19.23 -16.95
54 c2h2 c h -1 2 2 405.525 -9.08 -8.87 -7.64
55 h2co h c o -1 2 1 1 374.658 -8.58 -8.30 -7.51
56 h2cn h c n -1 2 1 1 343.749 -1.37 -1.24 -0.09
57 bf b f -1 1 1 182.517 -5.54 -5.54 -5.13
58 becl2 be cl -1 1 2 225.274 -5.33 -4.67 -1.54
59 t-hcoh c o h -1 1 1 2 322.477 -8.67 -8.50 -7.63
60 alcl3 al cl -1 1 3 312.651 -22.44 -20.44 -12.75
61 c-hcoh c o h -1 1 1 2 317.647 -8.50 -8.34 -7.45
62 alcl al cl -1 1 1 122.618 -7.19 -7.17 -3.59
63 ketene c o h -1 2 1 2 533.462 -10.46 -9.96 -8.15
64 sif si f -1 1 1 142.710 -4.07 -4.07 -3.32
65 formic c o h -1 1 2 2 501.899 -14.61 -13.93 -12.78
66 hcnh c n h -1 1 1 2 336.249 -2.13 -2.00 -0.86
67 glyoxal c o h -1 2 2 2 635.101 -18.44 -17.07 -15.09
68 hcof c o f h -1 1 1 1 1 403.743 -12.28 -11.84 -11.04
69 nh2cl n cl h -1 1 1 2 248.059 -5.49 -5.20 -3.68
70 cf4 c f -1 1 4 478.760 -22.98 -22.32 -21.18
71 hccf c f h -1 2 1 1 398.472 -11.32 -10.96 -9.73
72 hcn h c n -1 1 1 1 313.418 -6.63 -6.53 -5.72
73 hnc h c n -1 1 1 1 298.203 -5.06 -4.98 -4.05
74 cch c h -1 2 1 266.163 -8.97 -8.85 -7.78
75 hco h c o -1 1 1 1 279.422 -5.51 -5.37 -4.77
76 co c o -1 1 1 259.727 -9.93 -9.93 -9.45
77 oxirene c o h -1 2 1 2 456.072 -15.10 -14.36 -12.91
78 f2co c o f -1 1 1 2 420.636 -16.58 -16.20 -15.14
79 hocn c o n h -1 1 1 1 1 410.066 -11.19 -10.79 -9.58
80 hooh h o -1 2 2 269.089 -10.80 -10.56 -10.07
81 t-n2h2 h n -1 2 2 296.534 -3.43 -3.30 -2.32
82 hnco c o n h -1 1 1 1 1 434.737 -7.66 -7.34 -6.00
83 c-n2h2 h n -1 2 2 291.135 -3.32 -3.22 -2.20
84 cf2 c f -1 1 2 258.782 -10.81 -10.72 -10.09
85 co2 c o -1 1 2 390.141 -12.67 -12.54 -11.61
86 fccf c f -1 2 2 386.087 -13.72 -13.22 -11.96
87 dioxirane c o h -1 1 2 2 410.029 -16.59 -15.97 -14.97
88 cf c f -1 1 1 132.721 -2.78 -2.78 -2.44
89 ssh s h -1 2 1 165.128 -5.81 -5.57 -2.35
90 hocl h o cl -1 1 1 1 166.229 -8.97 -8.87 -7.89
91 nccn n c -1 2 2 502.037 -11.50 -11.05 -8.68
92 n2 n -1 2 228.485 -5.26 -5.26 -4.79
93 n2h n h -1 2 1 224.864 0.98 1.01 1.76
94 ocs o c s -1 1 1 1 335.747 -11.51 -11.31 -9.09
95 sio si o -1 1 1 193.052 -9.97 -9.97 -8.86
96 clcn cl c n -1 1 1 1 285.447 -10.29 -9.89 -7.87
97 hoo h o -1 1 2 175.533 -5.22 -5.16 -4.73
98 hcno c o n h -1 1 1 1 1 364.971 -7.85 -7.54 -6.22
99 honc c o n h -1 1 1 1 1 350.149 -9.94 -9.46 -8.20
100 hno h n o -1 1 1 1 205.890 -7.31 -7.25 -6.68
101 hof h o f -1 1 1 1 158.653 -8.48 -8.38 -8.09
102 c-hono h n o -1 1 1 2 312.219 -11.75 -11.49 -10.49
103 t-hono h n o -1 1 1 2 312.649 -11.68 -11.43 -10.44
104 cs2 c s -1 1 2 280.778 -11.70 -11.37 -7.03
105 hnnn h n -1 1 3 331.785 -2.04 -1.74 -0.32
106 cs c s -1 1 1 172.218 -10.62 -10.62 -9.03
107 cn c n -1 1 1 181.350 -7.88 -7.88 -7.23
108 so3 s o -1 1 3 346.943 -27.25 -26.69 -24.06
109 ccl2 c cl -1 1 2 177.357 -12.08 -11.84 -8.28
110 bn3pi b n -1 1 1 105.815 1.94 1.95 2.78
111 so2 s o -1 1 2 260.621 -18.89 -18.70 -17.01
112 no n o -1 1 1 152.745 -3.92 -3.92 -3.56
113 so s o -1 1 1 126.465 -4.61 -4.61 -3.77
114 n2o n o -1 2 1 270.849 -6.83 -6.67 -5.73
115 c-hooo h o -1 1 3 233.089 -11.27 -10.91 -10.22
116 s2 s -1 2 104.251 -4.25 -4.25 -1.52
117 p4 p -1 4 290.578 -19.62 -19.55 -1.03
118 cl2 cl -1 2 59.750 -6.95 -6.94 -5.06
119 o2 o -1 2 120.824 -3.81 -3.81 -3.54
120 f2 f -1 2 39.042 -7.72 -7.71 -7.57
121 t-hooo h o -1 1 3 233.297 -11.81 -11.48 -10.79
122 s2o s o -1 2 1 208.781 -17.11 -16.82 -12.96
123 p2 p -1 2 117.593 -5.40 -5.40 -1.66
124 clf cl f -1 1 1 62.800 -6.05 -6.05 -5.54
125 no2 n o -1 1 2 227.882 -7.29 -7.20 -6.36
126 clo cl o -1 1 1 65.447 -3.87 -3.87 -3.16
127 s3 s -1 3 168.364 -15.94 -15.47 -8.77
128 cl2o cl o -1 2 1 101.457 -11.80 -11.55 -8.92
129 s4-c2v s -1 4 234.348 -25.34 -24.23 -11.59
130 of o f -1 1 1 53.075 -3.10 -3.10 -2.90
131 c2 c -1 2 147.023 -34.49 -34.49 -33.56
132 oclo o cl -1 2 1 128.120 -12.98 -12.77 -11.32
133 f2o f o -1 2 1 93.780 -10.27 -10.13 -9.76
134 b2 b -1 2 67.459 -11.18 -11.17 -9.58
135 fo2 f o -1 1 2 134.721 -10.44 -10.23 -9.81
136 cloo cl o -1 1 2 126.385 -8.85 -8.47 -7.39
137 foof f o -1 2 2 152.369 -15.09 -14.64 -14.05
138 o3 o -1 3 147.428 -21.44 -21.36 -20.69
139 bn b n -1 1 1 105.239 -19.43 -19.43 -18.59
140 be2 be -1 2 2.669 0.50 0.72 4.17
MD -9.02 -8.63 -7.06
MAD 9.15 8.78 7.32
RMSD 11.17 10.72 9.22