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W4-11 results

Density functional: APFD

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. APFD
1 h2 h -1 2 109.493 -3.86
2 alh3 al h -1 1 3 213.169 -6.37
3 alh al h -1 1 1 73.570 -4.04
4 sih4 si h -1 1 4 324.945 -7.59
5 bh3 b h -1 1 3 281.287 -1.16
6 bh b h -1 1 1 84.995 -3.97
7 ch2-trip c h -1 1 2 190.745 3.22
8 sih si h -1 1 1 73.921 -2.00
9 si2h6 si h -1 2 6 535.885 -10.23
10 ch3 c h -1 1 3 307.870 1.04
11 ch4 c h -1 1 4 420.420 -1.91
12 b2h6 b h -1 2 6 607.023 1.19
13 sih3f si h f -1 1 3 1 382.753 -10.25
14 ph3 p h -1 1 3 242.267 -3.65
15 c2h6 c h -1 2 6 713.080 0.08
16 propane c h -1 3 8 1007.909 1.59
17 ch2-sing c h -1 1 2 181.456 -4.58
18 ch c h -1 1 1 84.221 -1.02
19 h2s h s -1 2 1 183.913 -3.39
20 hs h s -1 1 1 87.731 -0.65
21 c2h5f c h f -1 2 5 1 721.502 0.19
22 ch3nh2 c n h -1 1 1 5 582.301 -0.32
23 ch3f c f h -1 1 1 3 422.959 -1.73
24 propene c h -1 3 6 861.578 2.33
25 nh3 n h -1 1 3 298.018 -2.29
26 ethanol c o h -1 2 1 6 811.241 -1.53
27 ch3nh c n h -1 1 1 4 474.629 3.65
28 c2h4 c h -1 2 4 564.095 0.15
29 methanol c o h -1 1 1 4 513.501 -3.09
30 hcl h cl -1 1 1 107.499 -2.30
31 nh2 n h -1 1 2 182.591 0.90
32 nh n h -1 1 1 83.096 2.28
33 ch2nh2 c n h -1 1 1 4 482.276 3.92
34 bhf2 b h f -1 1 1 2 410.973 -2.74
35 h2o h o -1 2 1 232.974 -5.32
36 hf h f -1 1 1 141.640 -4.31
37 ch2ch c h -1 2 3 446.081 3.75
38 oh o h -1 1 1 107.208 -1.23
39 propyne c h -1 3 4 705.605 2.01
40 acetaldehyde c o h -1 2 1 4 677.864 0.84
41 allene c h -1 3 4 704.100 5.10
42 sif4 si f -1 1 4 577.780 -19.14
43 bf3 b f -1 1 3 470.973 -3.62
44 c2h3f c f h -1 2 1 3 573.892 1.59
45 oxirane c o h -1 2 1 4 651.526 2.66
46 ch2f2 c f h -1 1 2 2 437.668 -1.13
47 alf3 al f -1 1 3 430.967 -16.16
48 bef2 be f -1 1 2 309.099 -3.84
49 ch2c c h -1 2 2 359.934 -0.05
50 n2h4 h n -1 4 2 438.281 0.33
51 ch2nh c n h -1 1 1 3 439.441 -0.14
52 alf al f -1 1 1 163.780 -6.73
53 acetic c o h -1 2 2 4 804.017 0.71
54 c2h2 c h -1 2 2 405.525 -1.05
55 h2co h c o -1 2 1 1 374.658 -1.84
56 h2cn h c n -1 2 1 1 343.749 3.25
57 bf b f -1 1 1 182.517 -2.89
58 becl2 be cl -1 1 2 225.274 1.99
59 t-hcoh c o h -1 1 1 2 322.477 -2.68
60 alcl3 al cl -1 1 3 312.651 -7.02
61 c-hcoh c o h -1 1 1 2 317.647 -2.67
62 alcl al cl -1 1 1 122.618 -4.02
63 ketene c o h -1 2 1 2 533.462 4.66
64 sif si f -1 1 1 142.710 -3.62
65 formic c o h -1 1 2 2 501.899 -1.00
66 hcnh c n h -1 1 1 2 336.249 3.41
67 glyoxal c o h -1 2 2 2 635.101 0.21
68 hcof c o f h -1 1 1 1 1 403.743 -0.06
69 nh2cl n cl h -1 1 1 2 248.059 -0.53
70 cf4 c f -1 1 4 478.760 0.55
71 hccf c f h -1 2 1 1 398.472 2.34
72 hcn h c n -1 1 1 1 313.418 -2.22
73 hnc h c n -1 1 1 1 298.203 -0.70
74 cch c h -1 2 1 266.163 0.22
75 hco h c o -1 1 1 1 279.422 1.26
76 co c o -1 1 1 259.727 -4.19
77 oxirene c o h -1 2 1 2 456.072 1.70
78 f2co c o f -1 1 1 2 420.636 2.06
79 hocn c o n h -1 1 1 1 1 410.066 0.48
80 hooh h o -1 2 2 269.089 -5.14
81 t-n2h2 h n -1 2 2 296.534 -0.53
82 hnco c o n h -1 1 1 1 1 434.737 4.88
83 c-n2h2 h n -1 2 2 291.135 -0.55
84 cf2 c f -1 1 2 258.782 -0.68
85 co2 c o -1 1 2 390.141 1.75
86 fccf c f -1 2 2 386.087 5.24
87 dioxirane c o h -1 1 2 2 410.029 -1.78
88 cf c f -1 1 1 132.721 1.90
89 ssh s h -1 2 1 165.128 1.06
90 hocl h o cl -1 1 1 1 166.229 -3.07
91 nccn n c -1 2 2 502.037 2.24
92 n2 n -1 2 228.485 -3.31
93 n2h n h -1 2 1 224.864 3.43
94 ocs o c s -1 1 1 1 335.747 3.01
95 sio si o -1 1 1 193.052 -9.29
96 clcn cl c n -1 1 1 1 285.447 1.65
97 hoo h o -1 1 2 175.533 0.84
98 hcno c o n h -1 1 1 1 1 364.971 5.73
99 honc c o n h -1 1 1 1 1 350.149 1.46
100 hno h n o -1 1 1 1 205.890 -2.74
101 hof h o f -1 1 1 1 158.653 -3.99
102 c-hono h n o -1 1 1 2 312.219 -0.27
103 t-hono h n o -1 1 1 2 312.649 -0.35
104 cs2 c s -1 1 2 280.778 3.02
105 hnnn h n -1 1 3 331.785 7.17
106 cs c s -1 1 1 172.218 -4.45
107 cn c n -1 1 1 181.350 -2.61
108 so3 s o -1 1 3 346.943 -4.89
109 ccl2 c cl -1 1 2 177.357 1.84
110 bn3pi b n -1 1 1 105.815 5.42
111 so2 s o -1 1 2 260.621 -6.25
112 no n o -1 1 1 152.745 0.57
113 so s o -1 1 1 126.465 0.83
114 n2o n o -1 2 1 270.849 5.01
115 c-hooo h o -1 1 3 233.089 0.57
116 s2 s -1 2 104.251 2.45
117 p4 p -1 4 290.578 1.20
118 cl2 cl -1 2 59.750 -0.38
119 o2 o -1 2 120.824 3.56
120 f2 f -1 2 39.042 -3.86
121 t-hooo h o -1 1 3 233.297 -0.12
122 s2o s o -1 2 1 208.781 -3.41
123 p2 p -1 2 117.593 -5.65
124 clf cl f -1 1 1 62.800 -1.50
125 no2 n o -1 1 2 227.882 6.17
126 clo cl o -1 1 1 65.447 1.91
127 s3 s -1 3 168.364 -1.51
128 cl2o cl o -1 2 1 101.457 -1.72
129 s4-c2v s -1 4 234.348 -2.09
130 of o f -1 1 1 53.075 1.39
131 c2 c -1 2 147.023 -26.12
132 oclo o cl -1 2 1 128.120 2.88
133 f2o f o -1 2 1 93.780 -1.21
134 b2 b -1 2 67.459 -2.04
135 fo2 f o -1 1 2 134.721 0.61
136 cloo cl o -1 1 2 126.385 2.15
137 foof f o -1 2 2 152.369 0.20
138 o3 o -1 3 147.428 -7.38
139 bn b n -1 1 1 105.239 -16.05
140 be2 be -1 2 2.669 6.42
MD -1.08
MAD 3.17
RMSD 4.77