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W4-11 results

Density functional: PW91

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(BJ)
1 h2 h -1 2 109.493 -4.29 -4.26
2 alh3 al h -1 1 3 213.169 -7.81 -7.48
3 alh al h -1 1 1 73.570 -3.78 -3.65
4 sih4 si h -1 1 4 324.945 -9.11 -8.55
5 bh3 b h -1 1 3 281.287 -1.34 -1.08
6 bh b h -1 1 1 84.995 -3.41 -3.32
7 ch2-trip c h -1 1 2 190.745 4.47 4.63
8 sih si h -1 1 1 73.921 -1.53 -1.41
9 si2h6 si h -1 2 6 535.885 -12.08 -10.46
10 ch3 c h -1 1 3 307.870 3.12 3.39
11 ch4 c h -1 1 4 420.420 0.94 1.33
12 b2h6 b h -1 2 6 607.023 3.84 5.00
13 sih3f si h f -1 1 3 1 382.753 -6.37 -5.78
14 ph3 p h -1 1 3 242.267 -1.60 -1.18
15 c2h6 c h -1 2 6 713.080 5.64 6.75
16 propane c h -1 3 8 1007.909 9.69 11.80
17 ch2-sing c h -1 1 2 181.456 -2.07 -1.91
18 ch c h -1 1 1 84.221 0.61 0.69
19 h2s h s -1 2 1 183.913 -1.12 -0.88
20 hs h s -1 1 1 87.731 0.65 0.76
21 c2h5f c h f -1 2 5 1 721.502 12.41 13.58
22 ch3nh2 c n h -1 1 1 5 582.301 10.08 10.98
23 ch3f c f h -1 1 1 3 422.959 7.60 8.03
24 propene c h -1 3 6 861.578 13.94 15.59
25 nh3 n h -1 1 3 298.018 4.59 4.85
26 ethanol c o h -1 2 1 6 811.241 12.35 13.81
27 ch3nh c n h -1 1 1 4 474.629 13.83 14.55
28 c2h4 c h -1 2 4 564.095 8.71 9.48
29 methanol c o h -1 1 1 4 513.501 7.95 8.58
30 hcl h cl -1 1 1 107.499 -0.85 -0.75
31 nh2 n h -1 1 2 182.591 6.26 6.41
32 nh n h -1 1 1 83.096 5.41 5.47
33 ch2nh2 c n h -1 1 1 4 482.276 15.11 15.84
34 bhf2 b h f -1 1 1 2 410.973 9.36 9.68
35 h2o h o -1 2 1 232.974 1.67 1.79
36 hf h f -1 1 1 141.640 0.60 0.64
37 ch2ch c h -1 2 3 446.081 12.66 13.24
38 oh o h -1 1 1 107.208 2.83 2.88
39 propyne c h -1 3 4 705.605 16.39 17.52
40 acetaldehyde c o h -1 2 1 4 677.864 18.05 19.12
41 allene c h -1 3 4 704.100 20.88 22.04
42 sif4 si f -1 1 4 577.780 -1.01 -0.29
43 bf3 b f -1 1 3 470.973 12.89 13.25
44 c2h3f c f h -1 2 1 3 573.892 17.36 18.17
45 oxirane c o h -1 2 1 4 651.526 19.31 20.28
46 ch2f2 c f h -1 1 2 2 437.668 14.36 14.83
47 alf3 al f -1 1 3 430.967 0.19 0.60
48 bef2 be f -1 1 2 309.099 9.25 9.46
49 ch2c c h -1 2 2 359.934 10.00 10.46
50 n2h4 h n -1 4 2 438.281 15.61 16.30
51 ch2nh c n h -1 1 1 3 439.441 13.26 13.82
52 alf al f -1 1 1 163.780 0.66 0.79
53 acetic c o h -1 2 2 4 804.017 25.65 27.06
54 c2h2 c h -1 2 2 405.525 9.81 10.22
55 h2co h c o -1 2 1 1 374.658 12.03 12.38
56 h2cn h c n -1 2 1 1 343.749 16.16 16.56
57 bf b f -1 1 1 182.517 5.09 5.19
58 becl2 be cl -1 1 2 225.274 5.84 6.49
59 t-hcoh c o h -1 1 1 2 322.477 10.42 10.76
60 alcl3 al cl -1 1 3 312.651 -4.23 -2.87
61 c-hcoh c o h -1 1 1 2 317.647 10.86 11.21
62 alcl al cl -1 1 1 122.618 -1.08 -0.75
63 ketene c o h -1 2 1 2 533.462 25.25 25.93
64 sif si f -1 1 1 142.710 4.22 4.36
65 formic c o h -1 1 2 2 501.899 21.41 22.00
66 hcnh c n h -1 1 1 2 336.249 18.08 18.48
67 glyoxal c o h -1 2 2 2 635.101 28.98 29.99
68 hcof c o f h -1 1 1 1 1 403.743 20.79 21.18
69 nh2cl n cl h -1 1 1 2 248.059 10.79 11.29
70 cf4 c f -1 1 4 478.760 25.54 26.12
71 hccf c f h -1 2 1 1 398.472 20.36 20.81
72 hcn h c n -1 1 1 1 313.418 12.85 13.11
73 hnc h c n -1 1 1 1 298.203 13.16 13.45
74 cch c h -1 2 1 266.163 10.90 11.20
75 hco h c o -1 1 1 1 279.422 15.99 16.21
76 co c o -1 1 1 259.727 9.16 9.28
77 oxirene c o h -1 2 1 2 456.072 23.39 24.03
78 f2co c o f -1 1 1 2 420.636 27.84 28.27
79 hocn c o n h -1 1 1 1 1 410.066 24.09 24.57
80 hooh h o -1 2 2 269.089 13.78 14.06
81 t-n2h2 h n -1 2 2 296.534 17.77 18.15
82 hnco c o n h -1 1 1 1 1 434.737 29.79 30.29
83 c-n2h2 h n -1 2 2 291.135 18.25 18.64
84 cf2 c f -1 1 2 258.782 17.99 18.21
85 co2 c o -1 1 2 390.141 26.02 26.31
86 fccf c f -1 2 2 386.087 30.35 30.83
87 dioxirane c o h -1 1 2 2 410.029 24.08 24.61
88 cf c f -1 1 1 132.721 12.52 12.62
89 ssh s h -1 2 1 165.128 8.82 9.36
90 hocl h o cl -1 1 1 1 166.229 9.65 9.92
91 nccn n c -1 2 2 502.037 35.71 36.46
92 n2 n -1 2 228.485 13.93 14.06
93 n2h n h -1 2 1 224.864 21.77 22.02
94 ocs o c s -1 1 1 1 335.747 23.74 24.22
95 sio si o -1 1 1 193.052 4.51 4.69
96 clcn cl c n -1 1 1 1 285.447 20.69 21.21
97 hoo h o -1 1 2 175.533 19.70 19.86
98 hcno c o n h -1 1 1 1 1 364.971 35.78 36.26
99 honc c o n h -1 1 1 1 1 350.149 26.35 26.87
100 hno h n o -1 1 1 1 205.890 17.00 17.20
101 hof h o f -1 1 1 1 158.653 14.23 14.37
102 c-hono h n o -1 1 1 2 312.219 32.39 32.80
103 t-hono h n o -1 1 1 2 312.649 32.63 33.04
104 cs2 c s -1 1 2 280.778 20.50 21.25
105 hnnn h n -1 1 3 331.785 40.30 40.84
106 cs c s -1 1 1 172.218 6.94 7.20
107 cn c n -1 1 1 181.350 15.45 15.61
108 so3 s o -1 1 3 346.943 28.67 29.40
109 ccl2 c cl -1 1 2 177.357 16.36 17.02
110 bn3pi b n -1 1 1 105.815 17.09 17.27
111 so2 s o -1 1 2 260.621 20.29 20.70
112 no n o -1 1 1 152.745 18.59 18.70
113 so s o -1 1 1 126.465 14.90 15.07
114 n2o n o -1 2 1 270.849 38.67 38.99
115 c-hooo h o -1 1 3 233.089 37.81 38.16
116 s2 s -1 2 104.251 11.07 11.41
117 p4 p -1 4 290.578 18.03 20.06
118 cl2 cl -1 2 59.750 6.05 6.33
119 o2 o -1 2 120.824 22.06 22.15
120 f2 f -1 2 39.042 14.04 14.09
121 t-hooo h o -1 1 3 233.297 38.58 38.93
122 s2o s o -1 2 1 208.781 19.98 20.63
123 p2 p -1 2 117.593 4.66 5.07
124 clf cl f -1 1 1 62.800 9.87 9.98
125 no2 n o -1 1 2 227.882 40.75 41.02
126 clo cl o -1 1 1 65.447 15.80 15.96
127 s3 s -1 3 168.364 17.17 18.14
128 cl2o cl o -1 2 1 101.457 18.39 18.94
129 s4-c2v s -1 4 234.348 25.45 27.38
130 of o f -1 1 1 53.075 18.83 18.89
131 c2 c -1 2 147.023 -4.07 -3.87
132 oclo o cl -1 2 1 128.120 32.63 33.01
133 f2o f o -1 2 1 93.780 29.93 30.10
134 b2 b -1 2 67.459 8.95 9.19
135 fo2 f o -1 1 2 134.721 39.74 39.94
136 cloo cl o -1 1 2 126.385 34.73 35.09
137 foof f o -1 2 2 152.369 53.74 54.09
138 o3 o -1 3 147.428 36.44 36.67
139 bn b n -1 1 1 105.239 6.48 6.66
140 be2 be -1 2 2.669 7.13 7.66
MD 14.28 14.76
MAD 15.22 15.59
RMSD 18.68 19.07