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W4-11 results

Density functional: PW91P86

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)
1 h2 h -1 2 109.493 1.54 1.54
2 alh3 al h -1 1 3 213.169 1.59 1.70
3 alh al h -1 1 1 73.570 -0.48 -0.48
4 sih4 si h -1 1 4 324.945 3.94 4.24
5 bh3 b h -1 1 3 281.287 7.81 7.88
6 bh b h -1 1 1 84.995 -0.24 -0.23
7 ch2-trip c h -1 1 2 190.745 10.31 10.33
8 sih si h -1 1 1 73.921 2.01 2.01
9 si2h6 si h -1 2 6 535.885 7.77 8.64
10 ch3 c h -1 1 3 307.870 12.58 12.61
11 ch4 c h -1 1 4 420.420 13.55 13.60
12 b2h6 b h -1 2 6 607.023 22.69 23.26
13 sih3f si h f -1 1 3 1 382.753 4.97 5.44
14 ph3 p h -1 1 3 242.267 8.74 8.81
15 c2h6 c h -1 2 6 713.080 25.21 25.72
16 propane c h -1 3 8 1007.909 36.45 37.66
17 ch2-sing c h -1 1 2 181.456 4.46 4.47
18 ch c h -1 1 1 84.221 3.94 3.94
19 h2s h s -1 2 1 183.913 5.43 5.44
20 hs h s -1 1 1 87.731 4.01 4.01
21 c2h5f c h f -1 2 5 1 721.502 30.43 31.18
22 ch3nh2 c n h -1 1 1 5 582.301 27.51 27.89
23 ch3f c f h -1 1 1 3 422.959 18.51 18.78
24 propene c h -1 3 6 861.578 34.33 35.06
25 nh3 n h -1 1 3 298.018 15.03 15.04
26 ethanol c o h -1 2 1 6 811.241 33.81 34.72
27 ch3nh c n h -1 1 1 4 474.629 28.03 28.27
28 c2h4 c h -1 2 4 564.095 22.03 22.27
29 methanol c o h -1 1 1 4 513.501 22.23 22.56
30 hcl h cl -1 1 1 107.499 2.40 2.40
31 nh2 n h -1 1 2 182.591 13.36 13.36
32 nh n h -1 1 1 83.096 9.03 9.03
33 ch2nh2 c n h -1 1 1 4 482.276 29.51 29.75
34 bhf2 b h f -1 1 1 2 410.973 15.22 15.52
35 h2o h o -1 2 1 232.974 8.88 8.88
36 hf h f -1 1 1 141.640 4.38 4.38
37 ch2ch c h -1 2 3 446.081 22.78 22.92
38 oh o h -1 1 1 107.208 6.49 6.49
39 propyne c h -1 3 4 705.605 30.16 30.49
40 acetaldehyde c o h -1 2 1 4 677.864 32.63 33.17
41 allene c h -1 3 4 704.100 34.74 35.04
42 sif4 si f -1 1 4 577.780 5.42 6.07
43 bf3 b f -1 1 3 470.973 17.01 17.22
44 c2h3f c f h -1 2 1 3 573.892 29.02 29.40
45 oxirane c o h -1 2 1 4 651.526 33.71 34.25
46 ch2f2 c f h -1 1 2 2 437.668 23.72 24.09
47 alf3 al f -1 1 3 430.967 3.87 4.12
48 bef2 be f -1 1 2 309.099 11.42 11.52
49 ch2c c h -1 2 2 359.934 17.23 17.29
50 n2h4 h n -1 4 2 438.281 30.91 31.16
51 ch2nh c n h -1 1 1 3 439.441 24.15 24.29
52 alf al f -1 1 1 163.780 2.33 2.33
53 acetic c o h -1 2 2 4 804.017 42.11 42.93
54 c2h2 c h -1 2 2 405.525 16.69 16.78
55 h2co h c o -1 2 1 1 374.658 19.50 19.62
56 h2cn h c n -1 2 1 1 343.749 23.82 23.88
57 bf b f -1 1 1 182.517 6.66 6.66
58 becl2 be cl -1 1 2 225.274 6.67 6.96
59 t-hcoh c o h -1 1 1 2 322.477 18.57 18.65
60 alcl3 al cl -1 1 3 312.651 -2.97 -2.08
61 c-hcoh c o h -1 1 1 2 317.647 19.06 19.13
62 alcl al cl -1 1 1 122.618 -0.33 -0.31
63 ketene c o h -1 2 1 2 533.462 33.22 33.43
64 sif si f -1 1 1 142.710 6.23 6.23
65 formic c o h -1 1 2 2 501.899 30.71 31.02
66 hcnh c n h -1 1 1 2 336.249 25.90 25.96
67 glyoxal c o h -1 2 2 2 635.101 38.52 39.11
68 hcof c o f h -1 1 1 1 1 403.743 26.65 26.84
69 nh2cl n cl h -1 1 1 2 248.059 18.81 18.94
70 cf4 c f -1 1 4 478.760 31.93 32.23
71 hccf c f h -1 2 1 1 398.472 25.33 25.48
72 hcn h c n -1 1 1 1 313.418 17.09 17.13
73 hnc h c n -1 1 1 1 298.203 17.72 17.76
74 cch c h -1 2 1 266.163 14.25 14.30
75 hco h c o -1 1 1 1 279.422 20.41 20.47
76 co c o -1 1 1 259.727 10.35 10.35
77 oxirene c o h -1 2 1 2 456.072 31.49 31.81
78 f2co c o f -1 1 1 2 420.636 31.98 32.15
79 hocn c o n h -1 1 1 1 1 410.066 29.79 29.96
80 hooh h o -1 2 2 269.089 22.67 22.78
81 t-n2h2 h n -1 2 2 296.534 26.23 26.29
82 hnco c o n h -1 1 1 1 1 434.737 35.24 35.38
83 c-n2h2 h n -1 2 2 291.135 26.75 26.80
84 cf2 c f -1 1 2 258.782 21.26 21.30
85 co2 c o -1 1 2 390.141 28.00 28.05
86 fccf c f -1 2 2 386.087 33.40 33.61
87 dioxirane c o h -1 1 2 2 410.029 33.09 33.36
88 cf c f -1 1 1 132.721 14.20 14.20
89 ssh s h -1 2 1 165.128 12.70 12.81
90 hocl h o cl -1 1 1 1 166.229 14.51 14.56
91 nccn n c -1 2 2 502.037 38.33 38.52
92 n2 n -1 2 228.485 15.46 15.46
93 n2h n h -1 2 1 224.864 26.93 26.94
94 ocs o c s -1 1 1 1 335.747 25.20 25.29
95 sio si o -1 1 1 193.052 6.64 6.64
96 clcn cl c n -1 1 1 1 285.447 22.17 22.35
97 hoo h o -1 1 2 175.533 25.03 25.06
98 hcno c o n h -1 1 1 1 1 364.971 41.17 41.30
99 honc c o n h -1 1 1 1 1 350.149 32.36 32.58
100 hno h n o -1 1 1 1 205.890 22.03 22.06
101 hof h o f -1 1 1 1 158.653 19.65 19.69
102 c-hono h n o -1 1 1 2 312.219 39.31 39.42
103 t-hono h n o -1 1 1 2 312.649 39.48 39.58
104 cs2 c s -1 1 2 280.778 21.44 21.58
105 hnnn h n -1 1 3 331.785 46.44 46.57
106 cs c s -1 1 1 172.218 7.63 7.63
107 cn c n -1 1 1 181.350 16.50 16.50
108 so3 s o -1 1 3 346.943 32.54 32.79
109 ccl2 c cl -1 1 2 177.357 17.86 17.97
110 bn3pi b n -1 1 1 105.815 17.90 17.90
111 so2 s o -1 1 2 260.621 23.14 23.23
112 no n o -1 1 1 152.745 20.27 20.27
113 so s o -1 1 1 126.465 16.37 16.37
114 n2o n o -1 2 1 270.849 41.23 41.30
115 c-hooo h o -1 1 3 233.089 44.97 45.13
116 s2 s -1 2 104.251 11.73 11.73
117 p4 p -1 4 290.578 19.51 19.54
118 cl2 cl -1 2 59.750 6.70 6.70
119 o2 o -1 2 120.824 23.77 23.77
120 f2 f -1 2 39.042 15.96 15.96
121 t-hooo h o -1 1 3 233.297 45.61 45.75
122 s2o s o -1 2 1 208.781 21.93 22.05
123 p2 p -1 2 117.593 6.39 6.39
124 clf cl f -1 1 1 62.800 11.30 11.31
125 no2 n o -1 1 2 227.882 43.67 43.71
126 clo cl o -1 1 1 65.447 17.18 17.18
127 s3 s -1 3 168.364 18.28 18.49
128 cl2o cl o -1 2 1 101.457 21.12 21.23
129 s4-c2v s -1 4 234.348 27.53 28.03
130 of o f -1 1 1 53.075 20.77 20.77
131 c2 c -1 2 147.023 -3.56 -3.56
132 oclo o cl -1 2 1 128.120 35.41 35.51
133 f2o f o -1 2 1 93.780 33.72 33.78
134 b2 b -1 2 67.459 8.86 8.86
135 fo2 f o -1 1 2 134.721 43.12 43.22
136 cloo cl o -1 1 2 126.385 37.63 37.80
137 foof f o -1 2 2 152.369 59.14 59.33
138 o3 o -1 3 147.428 39.85 39.89
139 bn b n -1 1 1 105.239 7.70 7.70
140 be2 be -1 2 2.669 7.04 7.14
MD 20.61 20.77
MAD 20.72 20.87
RMSD 24.14 24.32