back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to W4-11 main page   back to PKZB main page

W4-11 results

Density functional: PKZB

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 5.07 5.07
2 alh3 al h -1 1 3 213.169 3.35 4.94
3 alh al h -1 1 1 73.570 0.36 1.29
4 sih4 si h -1 1 4 324.945 2.51 4.76
5 bh3 b h -1 1 3 281.287 0.96 3.01
6 bh b h -1 1 1 84.995 -0.81 -0.54
7 ch2-trip c h -1 1 2 190.745 1.67 2.52
8 sih si h -1 1 1 73.921 1.43 1.82
9 si2h6 si h -1 2 6 535.885 2.16 8.14
10 ch3 c h -1 1 3 307.870 2.11 5.13
11 ch4 c h -1 1 4 420.420 0.98 8.19
12 b2h6 b h -1 2 6 607.023 1.11 11.43
13 sih3f si h f -1 1 3 1 382.753 -7.50 -4.79
14 ph3 p h -1 1 3 242.267 5.14 7.45
15 c2h6 c h -1 2 6 713.080 -2.79 11.73
16 propane c h -1 3 8 1007.909 -6.91 15.82
17 ch2-sing c h -1 1 2 181.456 -0.71 0.79
18 ch c h -1 1 1 84.221 1.03 1.17
19 h2s h s -1 2 1 183.913 2.71 4.27
20 hs h s -1 1 1 87.731 2.62 3.03
21 c2h5f c h f -1 2 5 1 721.502 -7.03 7.53
22 ch3nh2 c n h -1 1 1 5 582.301 -1.68 10.58
23 ch3f c f h -1 1 1 3 422.959 -3.37 3.46
24 propene c h -1 3 6 861.578 -5.88 10.59
25 nh3 n h -1 1 3 298.018 0.95 5.44
26 ethanol c o h -1 2 1 6 811.241 -8.40 8.81
27 ch3nh c n h -1 1 1 4 474.629 3.01 12.77
28 c2h4 c h -1 2 4 564.095 -2.52 5.49
29 methanol c o h -1 1 1 4 513.501 -4.42 4.90
30 hcl h cl -1 1 1 107.499 0.57 1.07
31 nh2 n h -1 1 2 182.591 3.94 5.53
32 nh n h -1 1 1 83.096 3.52 3.61
33 ch2nh2 c n h -1 1 1 4 482.276 1.18 9.84
34 bhf2 b h f -1 1 1 2 410.973 -14.48 -12.02
35 h2o h o -1 2 1 232.974 -3.15 -1.62
36 hf h f -1 1 1 141.640 -3.32 -3.20
37 ch2ch c h -1 2 3 446.081 0.37 5.66
38 oh o h -1 1 1 107.208 0.47 0.60
39 propyne c h -1 3 4 705.605 -6.56 3.87
40 acetaldehyde c o h -1 2 1 4 677.864 -3.82 8.04
41 allene c h -1 3 4 704.100 -2.14 7.61
42 sif4 si f -1 1 4 577.780 -39.44 -35.16
43 bf3 b f -1 1 3 470.973 -23.69 -20.88
44 c2h3f c f h -1 2 1 3 573.892 -5.24 2.87
45 oxirane c o h -1 2 1 4 651.526 -1.12 9.52
46 ch2f2 c f h -1 1 2 2 437.668 -7.60 -0.77
47 alf3 al f -1 1 3 430.967 -28.00 -25.55
48 bef2 be f -1 1 2 309.099 -18.81 -18.01
49 ch2c c h -1 2 2 359.934 -0.54 4.28
50 n2h4 h n -1 4 2 438.281 0.90 10.59
51 ch2nh c n h -1 1 1 3 439.441 0.44 6.79
52 alf al f -1 1 1 163.780 -9.33 -8.29
53 acetic c o h -1 2 2 4 804.017 -9.04 6.37
54 c2h2 c h -1 2 2 405.525 -4.25 -2.14
55 h2co h c o -1 2 1 1 374.658 -0.90 2.84
56 h2cn h c n -1 2 1 1 343.749 3.75 7.91
57 bf b f -1 1 1 182.517 -6.29 -6.05
58 becl2 be cl -1 1 2 225.274 -8.86 -6.11
59 t-hcoh c o h -1 1 1 2 322.477 -1.63 2.77
60 alcl3 al cl -1 1 3 312.651 -14.89 -6.83
61 c-hcoh c o h -1 1 1 2 317.647 -0.97 3.50
62 alcl al cl -1 1 1 122.618 -5.24 -1.22
63 ketene c o h -1 2 1 2 533.462 0.23 5.81
64 sif si f -1 1 1 142.710 -6.35 -5.51
65 formic c o h -1 1 2 2 501.899 -4.77 2.14
66 hcnh c n h -1 1 1 2 336.249 3.55 7.21
67 glyoxal c o h -1 2 2 2 635.101 -5.52 2.93
68 hcof c o f h -1 1 1 1 1 403.743 -3.75 0.21
69 nh2cl n cl h -1 1 1 2 248.059 1.38 8.85
70 cf4 c f -1 1 4 478.760 -17.26 -9.77
71 hccf c f h -1 2 1 1 398.472 -5.46 -3.15
72 hcn h c n -1 1 1 1 313.418 -1.29 -0.19
73 hnc h c n -1 1 1 1 298.203 -0.77 0.86
74 cch c h -1 2 1 266.163 -3.58 -2.32
75 hco h c o -1 1 1 1 279.422 1.84 3.30
76 co c o -1 1 1 259.727 -3.42 -3.27
77 oxirene c o h -1 2 1 2 456.072 0.01 4.65
78 f2co c o f -1 1 1 2 420.636 -7.59 -3.29
79 hocn c o n h -1 1 1 1 1 410.066 -2.93 0.87
80 hooh h o -1 2 2 269.089 -0.77 3.68
81 t-n2h2 h n -1 2 2 296.534 4.38 9.05
82 hnco c o n h -1 1 1 1 1 434.737 2.25 5.81
83 c-n2h2 h n -1 2 2 291.135 5.06 9.83
84 cf2 c f -1 1 2 258.782 -2.93 -0.78
85 co2 c o -1 1 2 390.141 -0.68 0.73
86 fccf c f -1 2 2 386.087 -7.69 -5.16
87 dioxirane c o h -1 1 2 2 410.029 3.24 9.80
88 cf c f -1 1 1 132.721 1.68 2.15
89 ssh s h -1 2 1 165.128 5.97 9.32
90 hocl h o cl -1 1 1 1 166.229 -0.84 3.39
91 nccn n c -1 2 2 502.037 -1.28 1.72
92 n2 n -1 2 228.485 0.88 0.98
93 n2h n h -1 2 1 224.864 7.78 10.02
94 ocs o c s -1 1 1 1 335.747 3.73 5.86
95 sio si o -1 1 1 193.052 -6.94 -6.35
96 clcn cl c n -1 1 1 1 285.447 0.11 2.77
97 hoo h o -1 1 2 175.533 6.38 8.98
98 hcno c o n h -1 1 1 1 1 364.971 8.15 10.96
99 honc c o n h -1 1 1 1 1 350.149 1.50 5.71
100 hno h n o -1 1 1 1 205.890 4.30 6.69
101 hof h o f -1 1 1 1 158.653 1.61 4.44
102 c-hono h n o -1 1 1 2 312.219 8.16 13.66
103 t-hono h n o -1 1 1 2 312.649 8.39 13.27
104 cs2 c s -1 1 2 280.778 6.84 10.07
105 hnnn h n -1 1 3 331.785 14.24 18.42
106 cs c s -1 1 1 172.218 1.11 1.85
107 cn c n -1 1 1 181.350 2.06 2.20
108 so3 s o -1 1 3 346.943 -2.53 0.80
109 ccl2 c cl -1 1 2 177.357 4.61 10.78
110 bn3pi b n -1 1 1 105.815 3.14 3.47
111 so2 s o -1 1 2 260.621 -1.46 0.00
112 no n o -1 1 1 152.745 5.91 6.12
113 so s o -1 1 1 126.465 4.50 4.98
114 n2o n o -1 2 1 270.849 13.49 15.29
115 c-hooo h o -1 1 3 233.089 14.46 19.43
116 s2 s -1 2 104.251 6.52 8.06
117 p4 p -1 4 290.578 11.60 26.11
118 cl2 cl -1 2 59.750 0.50 3.90
119 o2 o -1 2 120.824 10.49 10.73
120 f2 f -1 2 39.042 3.55 4.79
121 t-hooo h o -1 1 3 233.297 15.30 19.59
122 s2o s o -1 2 1 208.781 4.58 7.41
123 p2 p -1 2 117.593 1.31 2.32
124 clf cl f -1 1 1 62.800 0.31 1.79
125 no2 n o -1 1 2 227.882 15.99 17.99
126 clo cl o -1 1 1 65.447 6.18 7.40
127 s3 s -1 3 168.364 7.99 12.73
128 cl2o cl o -1 2 1 101.457 2.20 8.40
129 s4-c2v s -1 4 234.348 10.15 21.76
130 of o f -1 1 1 53.075 7.98 8.88
131 c2 c -1 2 147.023 -14.88 -14.78
132 oclo o cl -1 2 1 128.120 11.27 13.42
133 f2o f o -1 2 1 93.780 9.73 12.73
134 b2 b -1 2 67.459 0.66 0.99
135 fo2 f o -1 1 2 134.721 18.22 21.74
136 cloo cl o -1 1 2 126.385 16.41 21.17
137 foof f o -1 2 2 152.369 23.10 28.99
138 o3 o -1 3 147.428 13.99 16.23
139 bn b n -1 1 1 105.239 -7.29 -7.05
140 be2 be -1 2 2.669 1.98 10.77
MD 0.16 4.40
MAD 5.60 7.47
RMSD 8.20 9.79