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W4-11 results

Density functional: B3PW91

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 -2.06 -2.06 -1.97
2 alh3 al h -1 1 3 213.169 -4.72 -4.41 -3.49
3 alh al h -1 1 1 73.570 -3.22 -3.21 -2.67
4 sih4 si h -1 1 4 324.945 -5.86 -5.17 -3.91
5 bh3 b h -1 1 3 281.287 0.20 0.36 1.06
6 bh b h -1 1 1 84.995 -3.23 -3.23 -2.92
7 ch2-trip c h -1 1 2 190.745 3.60 3.64 4.12
8 sih si h -1 1 1 73.921 -1.23 -1.22 -0.73
9 si2h6 si h -1 2 6 535.885 -9.18 -7.11 -3.33
10 ch3 c h -1 1 3 307.870 1.80 1.88 2.65
11 ch4 c h -1 1 4 420.420 -0.83 -0.72 0.35
12 b2h6 b h -1 2 6 607.023 1.63 2.98 5.31
13 sih3f si h f -1 1 3 1 382.753 -9.19 -8.04 -7.11
14 ph3 p h -1 1 3 242.267 -1.95 -1.79 -0.48
15 c2h6 c h -1 2 6 713.080 -0.60 0.69 2.75
16 propane c h -1 3 8 1007.909 -1.43 1.69 4.80
17 ch2-sing c h -1 1 2 181.456 -3.57 -3.56 -3.06
18 ch c h -1 1 1 84.221 -0.50 -0.50 -0.24
19 h2s h s -1 2 1 183.913 -2.50 -2.46 -1.64
20 hs h s -1 1 1 87.731 -0.14 -0.14 0.25
21 c2h5f c h f -1 2 5 1 721.502 -1.35 0.54 2.22
22 ch3nh2 c n h -1 1 1 5 582.301 -0.15 0.76 2.54
23 ch3f c f h -1 1 1 3 422.959 -1.15 -0.58 0.15
24 propene c h -1 3 6 861.578 0.22 2.11 5.25
25 nh3 n h -1 1 3 298.018 -1.02 -1.00 -0.27
26 ethanol c o h -1 2 1 6 811.241 -3.01 -0.74 1.35
27 ch3nh c n h -1 1 1 4 474.629 3.70 4.25 5.91
28 c2h4 c h -1 2 4 564.095 -0.12 0.49 2.32
29 methanol c o h -1 1 1 4 513.501 -2.48 -1.71 -0.56
30 hcl h cl -1 1 1 107.499 -1.89 -1.89 -1.55
31 nh2 n h -1 1 2 182.591 1.76 1.77 2.22
32 nh n h -1 1 1 83.096 2.72 2.72 2.92
33 ch2nh2 c n h -1 1 1 4 482.276 3.93 4.52 6.16
34 bhf2 b h f -1 1 1 2 410.973 -3.41 -2.75 -2.32
35 h2o h o -1 2 1 232.974 -3.97 -3.97 -3.62
36 hf h f -1 1 1 141.640 -3.31 -3.31 -3.20
37 ch2ch c h -1 2 3 446.081 3.25 3.60 5.15
38 oh o h -1 1 1 107.208 -0.52 -0.52 -0.37
39 propyne c h -1 3 4 705.605 0.57 1.48 4.13
40 acetaldehyde c o h -1 2 1 4 677.864 -0.22 1.15 3.12
41 allene c h -1 3 4 704.100 3.83 4.70 7.51
42 sif4 si f -1 1 4 577.780 -22.05 -20.58 -19.40
43 bf3 b f -1 1 3 470.973 -5.85 -5.39 -4.60
44 c2h3f c f h -1 2 1 3 573.892 0.55 1.52 3.15
45 oxirane c o h -1 2 1 4 651.526 1.17 2.41 4.26
46 ch2f2 c f h -1 1 2 2 437.668 -1.77 -0.98 -0.31
47 alf3 al f -1 1 3 430.967 -16.45 -15.80 -14.88
48 bef2 be f -1 1 2 309.099 -3.61 -3.38 -2.87
49 ch2c c h -1 2 2 359.934 -0.18 -0.05 1.40
50 n2h4 h n -1 4 2 438.281 0.98 1.57 3.06
51 ch2nh c n h -1 1 1 3 439.441 0.23 0.56 2.03
52 alf al f -1 1 1 163.780 -6.41 -6.40 -5.83
53 acetic c o h -1 2 2 4 804.017 -1.66 0.47 2.72
54 c2h2 c h -1 2 2 405.525 -1.36 -1.14 0.04
55 h2co h c o -1 2 1 1 374.658 -1.19 -0.92 -0.06
56 h2cn h c n -1 2 1 1 343.749 3.32 3.45 4.64
57 bf b f -1 1 1 182.517 -2.94 -2.94 -2.58
58 becl2 be cl -1 1 2 225.274 0.11 0.78 2.77
59 t-hcoh c o h -1 1 1 2 322.477 -2.19 -2.00 -1.10
60 alcl3 al cl -1 1 3 312.651 -11.38 -9.37 -5.57
61 c-hcoh c o h -1 1 1 2 317.647 -2.05 -1.89 -0.94
62 alcl al cl -1 1 1 122.618 -4.57 -4.54 -2.79
63 ketene c o h -1 2 1 2 533.462 3.85 4.42 6.12
64 sif si f -1 1 1 142.710 -3.26 -3.26 -2.70
65 formic c o h -1 1 2 2 501.899 -1.45 -0.76 0.45
66 hcnh c n h -1 1 1 2 336.249 3.56 3.71 4.86
67 glyoxal c o h -1 2 2 2 635.101 -1.17 0.27 2.14
68 hcof c o f h -1 1 1 1 1 403.743 -0.57 -0.15 0.70
69 nh2cl n cl h -1 1 1 2 248.059 -0.31 -0.03 1.40
70 cf4 c f -1 1 4 478.760 -4.24 -3.60 -2.37
71 hccf c f h -1 2 1 1 398.472 1.18 1.53 2.70
72 hcn h c n -1 1 1 1 313.418 -1.99 -1.90 -1.10
73 hnc h c n -1 1 1 1 298.203 -0.70 -0.63 0.28
74 cch c h -1 2 1 266.163 -0.36 -0.25 0.73
75 hco h c o -1 1 1 1 279.422 1.57 1.70 2.30
76 co c o -1 1 1 259.727 -4.11 -4.10 -3.66
77 oxirene c o h -1 2 1 2 456.072 0.64 1.38 2.78
78 f2co c o f -1 1 1 2 420.636 -0.14 0.22 1.30
79 hocn c o n h -1 1 1 1 1 410.066 -0.20 0.21 1.39
80 hooh h o -1 2 2 269.089 -3.68 -3.44 -2.85
81 t-n2h2 h n -1 2 2 296.534 0.12 0.26 1.33
82 hnco c o n h -1 1 1 1 1 434.737 4.40 4.75 6.03
83 c-n2h2 h n -1 2 2 291.135 0.23 0.33 1.46
84 cf2 c f -1 1 2 258.782 -1.43 -1.35 -0.71
85 co2 c o -1 1 2 390.141 1.16 1.28 2.17
86 fccf c f -1 2 2 386.087 3.27 3.77 4.91
87 dioxirane c o h -1 1 2 2 410.029 -1.63 -1.02 0.08
88 cf c f -1 1 1 132.721 1.78 1.78 2.10
89 ssh s h -1 2 1 165.128 0.81 1.05 3.14
90 hocl h o cl -1 1 1 1 166.229 -2.56 -2.46 -1.57
91 nccn n c -1 2 2 502.037 0.99 1.48 3.56
92 n2 n -1 2 228.485 -3.10 -3.10 -2.64
93 n2h n h -1 2 1 224.864 3.77 3.80 4.59
94 ocs o c s -1 1 1 1 335.747 1.85 2.04 3.75
95 sio si o -1 1 1 193.052 -8.18 -8.18 -7.40
96 clcn cl c n -1 1 1 1 285.447 0.15 0.54 2.14
97 hoo h o -1 1 2 175.533 1.82 1.87 2.35
98 hcno c o n h -1 1 1 1 1 364.971 5.88 6.20 7.49
99 honc c o n h -1 1 1 1 1 350.149 1.00 1.49 2.72
100 hno h n o -1 1 1 1 205.890 -1.81 -1.75 -1.14
101 hof h o f -1 1 1 1 158.653 -2.60 -2.51 -2.16
102 c-hono h n o -1 1 1 2 312.219 0.30 0.55 1.63
103 t-hono h n o -1 1 1 2 312.649 0.26 0.55 1.56
104 cs2 c s -1 1 2 280.778 1.54 1.85 4.80
105 hnnn h n -1 1 3 331.785 7.33 7.65 9.08
106 cs c s -1 1 1 172.218 -4.58 -4.58 -3.45
107 cn c n -1 1 1 181.350 -2.52 -2.52 -1.93
108 so3 s o -1 1 3 346.943 -6.76 -6.22 -4.05
109 ccl2 c cl -1 1 2 177.357 0.10 0.34 2.89
110 bn3pi b n -1 1 1 105.815 5.33 5.33 6.02
111 so2 s o -1 1 2 260.621 -6.29 -6.10 -4.73
112 no n o -1 1 1 152.745 0.94 0.94 1.29
113 so s o -1 1 1 126.465 1.14 1.14 1.80
114 n2o n o -1 2 1 270.849 5.16 5.32 6.26
115 c-hooo h o -1 1 3 233.089 1.73 2.07 2.85
116 s2 s -1 2 104.251 2.04 2.04 3.66
117 p4 p -1 4 290.578 -1.46 -1.39 8.70
118 cl2 cl -1 2 59.750 -0.95 -0.94 0.30
119 o2 o -1 2 120.824 4.06 4.06 4.34
120 f2 f -1 2 39.042 -2.58 -2.58 -2.41
121 t-hooo h o -1 1 3 233.297 1.21 1.57 2.29
122 s2o s o -1 2 1 208.781 -4.04 -3.77 -1.24
123 p2 p -1 2 117.593 -4.94 -4.94 -2.92
124 clf cl f -1 1 1 62.800 -1.18 -1.17 -0.73
125 no2 n o -1 1 2 227.882 6.51 6.59 7.45
126 clo cl o -1 1 1 65.447 2.12 2.13 2.71
127 s3 s -1 3 168.364 -2.77 -2.33 1.71
128 cl2o cl o -1 2 1 101.457 -2.11 -1.87 0.10
129 s4-c2v s -1 4 234.348 -5.09 -4.03 3.66
130 of o f -1 1 1 53.075 2.20 2.20 2.41
131 c2 c -1 2 147.023 -25.55 -25.55 -24.78
132 oclo o cl -1 2 1 128.120 2.57 2.78 4.01
133 f2o f o -1 2 1 93.780 -0.28 -0.14 0.27
134 b2 b -1 2 67.459 -2.49 -2.48 -1.40
135 fo2 f o -1 1 2 134.721 1.88 2.09 2.55
136 cloo cl o -1 1 2 126.385 2.36 2.72 3.66
137 foof f o -1 2 2 152.369 1.63 2.10 2.74
138 o3 o -1 3 147.428 -5.41 -5.34 -4.64
139 bn b n -1 1 1 105.239 -15.00 -15.00 -14.31
140 be2 be -1 2 2.669 3.24 3.45 5.65
MD -1.21 -0.81 0.47
MAD 2.99 2.98 3.32
RMSD 4.69 4.56 4.68