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W4-11 results

Density functional: mPWPW91

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 -3.86 -3.86 -3.78
2 alh3 al h -1 1 3 213.169 -8.81 -8.56 -7.51
3 alh al h -1 1 1 73.570 -4.19 -4.19 -3.59
4 sih4 si h -1 1 4 324.945 -10.78 -10.10 -8.78
5 bh3 b h -1 1 3 281.287 -2.95 -2.79 -2.11
6 bh b h -1 1 1 84.995 -3.89 -3.89 -3.58
7 ch2-trip c h -1 1 2 190.745 3.22 3.26 3.72
8 sih si h -1 1 1 73.921 -1.90 -1.90 -1.37
9 si2h6 si h -1 2 6 535.885 -15.90 -13.86 -9.60
10 ch3 c h -1 1 3 307.870 1.03 1.11 1.85
11 ch4 c h -1 1 4 420.420 -1.96 -1.85 -0.85
12 b2h6 b h -1 2 6 607.023 -1.70 -0.37 1.92
13 sih3f si h f -1 1 3 1 382.753 -9.71 -8.63 -7.55
14 ph3 p h -1 1 3 242.267 -3.24 -3.07 -1.74
15 c2h6 c h -1 2 6 713.080 -0.71 0.48 2.49
16 propane c h -1 3 8 1007.909 -0.33 2.54 5.60
17 ch2-sing c h -1 1 2 181.456 -3.43 -3.41 -2.93
18 ch c h -1 1 1 84.221 0.01 0.01 0.27
19 h2s h s -1 2 1 183.913 -2.49 -2.46 -1.62
20 hs h s -1 1 1 87.731 -0.00 -0.00 0.40
21 c2h5f c h f -1 2 5 1 721.502 4.30 6.06 7.71
22 ch3nh2 c n h -1 1 1 5 582.301 4.02 4.88 6.57
23 ch3f c f h -1 1 1 3 422.959 3.20 3.79 4.44
24 propene c h -1 3 6 861.578 5.01 6.75 9.88
25 nh3 n h -1 1 3 298.018 1.94 1.97 2.64
26 ethanol c o h -1 2 1 6 811.241 3.22 5.35 7.39
27 ch3nh c n h -1 1 1 4 474.629 8.64 9.18 10.76
28 c2h4 c h -1 2 4 564.095 3.39 3.94 5.76
29 methanol c o h -1 1 1 4 513.501 2.54 3.30 4.37
30 hcl h cl -1 1 1 107.499 -1.64 -1.63 -1.29
31 nh2 n h -1 1 2 182.591 4.59 4.60 5.02
32 nh n h -1 1 1 83.096 4.67 4.67 4.86
33 ch2nh2 c n h -1 1 1 4 482.276 9.63 10.18 11.78
34 bhf2 b h f -1 1 1 2 410.973 4.03 4.70 5.11
35 h2o h o -1 2 1 232.974 -0.41 -0.40 -0.08
36 hf h f -1 1 1 141.640 -0.57 -0.57 -0.47
37 ch2ch c h -1 2 3 446.081 8.05 8.38 9.93
38 oh o h -1 1 1 107.208 1.82 1.82 1.96
39 propyne c h -1 3 4 705.605 8.65 9.45 12.14
40 acetaldehyde c o h -1 2 1 4 677.864 10.19 11.45 13.43
41 allene c h -1 3 4 704.100 13.07 13.82 16.69
42 sif4 si f -1 1 4 577.780 -9.75 -8.28 -6.97
43 bf3 b f -1 1 3 470.973 5.79 6.26 7.04
44 c2h3f c f h -1 2 1 3 573.892 10.29 11.20 12.83
45 oxirane c o h -1 2 1 4 651.526 11.34 12.56 14.34
46 ch2f2 c f h -1 1 2 2 437.668 8.16 8.98 9.56
47 alf3 al f -1 1 3 430.967 -5.88 -5.29 -4.17
48 bef2 be f -1 1 2 309.099 5.01 5.23 5.77
49 ch2c c h -1 2 2 359.934 5.94 6.07 7.52
50 n2h4 h n -1 4 2 438.281 9.89 10.45 11.85
51 ch2nh c n h -1 1 1 3 439.441 8.37 8.67 10.10
52 alf al f -1 1 1 163.780 -1.70 -1.69 -1.03
53 acetic c o h -1 2 2 4 804.017 14.92 16.89 19.17
54 c2h2 c h -1 2 2 405.525 5.49 5.70 6.89
55 h2co h c o -1 2 1 1 374.658 7.85 8.12 8.94
56 h2cn h c n -1 2 1 1 343.749 12.05 12.18 13.35
57 bf b f -1 1 1 182.517 2.51 2.52 2.89
58 becl2 be cl -1 1 2 225.274 2.57 3.23 5.50
59 t-hcoh c o h -1 1 1 2 322.477 6.21 6.39 7.27
60 alcl3 al cl -1 1 3 312.651 -9.15 -7.14 -2.44
61 c-hcoh c o h -1 1 1 2 317.647 6.71 6.87 7.79
62 alcl al cl -1 1 1 122.618 -2.88 -2.86 -0.58
63 ketene c o h -1 2 1 2 533.462 18.47 18.98 20.72
64 sif si f -1 1 1 142.710 2.03 2.04 2.65
65 formic c o h -1 1 2 2 501.899 14.31 15.00 16.17
66 hcnh c n h -1 1 1 2 336.249 13.77 13.90 15.05
67 glyoxal c o h -1 2 2 2 635.101 19.80 21.16 23.06
68 hcof c o f h -1 1 1 1 1 403.743 14.75 15.19 16.00
69 nh2cl n cl h -1 1 1 2 248.059 7.05 7.34 8.78
70 cf4 c f -1 1 4 478.760 15.45 16.11 17.27
71 hccf c f h -1 2 1 1 398.472 14.40 14.76 15.92
72 hcn h c n -1 1 1 1 313.418 9.10 9.20 9.99
73 hnc h c n -1 1 1 1 298.203 9.34 9.41 10.32
74 cch c h -1 2 1 266.163 7.50 7.61 8.61
75 hco h c o -1 1 1 1 279.422 12.38 12.52 13.11
76 co c o -1 1 1 259.727 6.10 6.10 6.55
77 oxirene c o h -1 2 1 2 456.072 16.60 17.34 18.74
78 f2co c o f -1 1 1 2 420.636 20.04 20.41 21.47
79 hocn c o n h -1 1 1 1 1 410.066 17.75 18.15 19.33
80 hooh h o -1 2 2 269.089 9.44 9.68 10.23
81 t-n2h2 h n -1 2 2 296.534 13.36 13.49 14.53
82 hnco c o n h -1 1 1 1 1 434.737 23.39 23.72 25.02
83 c-n2h2 h n -1 2 2 291.135 13.90 14.00 15.08
84 cf2 c f -1 1 2 258.782 12.87 12.95 13.58
85 co2 c o -1 1 2 390.141 20.35 20.48 21.37
86 fccf c f -1 2 2 386.087 22.76 23.26 24.42
87 dioxirane c o h -1 1 2 2 410.029 17.35 17.98 19.02
88 cf c f -1 1 1 132.721 10.02 10.02 10.35
89 ssh s h -1 2 1 165.128 6.23 6.48 8.89
90 hocl h o cl -1 1 1 1 166.229 6.52 6.62 7.54
91 nccn n c -1 2 2 502.037 27.76 28.21 30.37
92 n2 n -1 2 228.485 10.79 10.79 11.25
93 n2h n h -1 2 1 224.864 18.01 18.04 18.80
94 ocs o c s -1 1 1 1 335.747 18.63 18.83 20.68
95 sio si o -1 1 1 193.052 1.87 1.88 2.76
96 clcn cl c n -1 1 1 1 285.447 15.71 16.11 17.81
97 hoo h o -1 1 2 175.533 16.10 16.16 16.61
98 hcno c o n h -1 1 1 1 1 364.971 29.29 29.60 30.88
99 honc c o n h -1 1 1 1 1 350.149 20.10 20.58 21.79
100 hno h n o -1 1 1 1 205.890 13.33 13.39 13.98
101 hof h o f -1 1 1 1 158.653 10.90 11.00 11.32
102 c-hono h n o -1 1 1 2 312.219 25.83 26.08 27.13
103 t-hono h n o -1 1 1 2 312.649 26.15 26.40 27.41
104 cs2 c s -1 1 2 280.778 15.94 16.27 19.58
105 hnnn h n -1 1 3 331.785 33.78 34.08 35.50
106 cs c s -1 1 1 172.218 4.52 4.52 5.79
107 cn c n -1 1 1 181.350 12.48 12.48 13.09
108 so3 s o -1 1 3 346.943 20.73 21.29 23.57
109 ccl2 c cl -1 1 2 177.357 12.14 12.38 15.21
110 bn3pi b n -1 1 1 105.815 14.81 14.81 15.54
111 so2 s o -1 1 2 260.621 14.88 15.07 16.54
112 no n o -1 1 1 152.745 15.59 15.59 15.95
113 so s o -1 1 1 126.465 12.28 12.28 13.00
114 n2o n o -1 2 1 270.849 32.86 33.03 33.96
115 c-hooo h o -1 1 3 233.089 31.58 31.93 32.66
116 s2 s -1 2 104.251 8.99 9.00 10.95
117 p4 p -1 4 290.578 12.01 12.08 24.62
118 cl2 cl -1 2 59.750 4.16 4.18 5.61
119 o2 o -1 2 120.824 19.17 19.17 19.44
120 f2 f -1 2 39.042 11.76 11.77 11.92
121 t-hooo h o -1 1 3 233.297 32.45 32.78 33.49
122 s2o s o -1 2 1 208.781 15.18 15.47 18.37
123 p2 p -1 2 117.593 2.68 2.69 5.21
124 clf cl f -1 1 1 62.800 7.64 7.65 8.10
125 no2 n o -1 1 2 227.882 35.00 35.09 35.93
126 clo cl o -1 1 1 65.447 13.42 13.43 14.05
127 s3 s -1 3 168.364 12.98 13.45 18.20
128 cl2o cl o -1 2 1 101.457 13.97 14.22 16.36
129 s4-c2v s -1 4 234.348 19.03 20.14 29.10
130 of o f -1 1 1 53.075 16.36 16.37 16.57
131 c2 c -1 2 147.023 -6.94 -6.94 -6.12
132 oclo o cl -1 2 1 128.120 27.37 27.59 28.88
133 f2o f o -1 2 1 93.780 25.14 25.27 25.67
134 b2 b -1 2 67.459 7.07 7.08 8.32
135 fo2 f o -1 1 2 134.721 34.67 34.89 35.32
136 cloo cl o -1 1 2 126.385 30.00 30.37 31.33
137 foof f o -1 2 2 152.369 46.38 46.83 47.44
138 o3 o -1 3 147.428 30.81 30.89 31.57
139 bn b n -1 1 1 105.239 3.63 3.63 4.36
140 be2 be -1 2 2.669 6.30 6.52 9.06
MD 9.86 10.25 11.60
MAD 11.50 11.73 12.72
RMSD 14.60 14.82 15.86