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W4-11 results

Density functional: PBEhPBE

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 -4.97 -4.97 -4.94
2 alh3 al h -1 1 3 213.169 -9.94 -9.76 -9.06
3 alh al h -1 1 1 73.570 -4.50 -4.49 -4.08
4 sih4 si h -1 1 4 324.945 -12.05 -11.57 -10.89
5 bh3 b h -1 1 3 281.287 -3.37 -3.26 -2.98
6 bh b h -1 1 1 84.995 -4.10 -4.09 -3.94
7 ch2-trip c h -1 1 2 190.745 3.23 3.26 3.45
8 sih si h -1 1 1 73.921 -2.21 -2.21 -1.88
9 si2h6 si h -1 2 6 535.885 -17.08 -15.64 -11.56
10 ch3 c h -1 1 3 307.870 1.27 1.33 1.62
11 ch4 c h -1 1 4 420.420 -1.72 -1.64 -1.25
12 b2h6 b h -1 2 6 607.023 -0.77 0.16 1.10
13 sih3f si h f -1 1 3 1 382.753 -9.99 -9.23 -8.70
14 ph3 p h -1 1 3 242.267 -3.68 -3.56 -2.88
15 c2h6 c h -1 2 6 713.080 1.05 1.88 2.50
16 propane c h -1 3 8 1007.909 3.15 5.14 6.01
17 ch2-sing c h -1 1 2 181.456 -3.33 -3.32 -3.11
18 ch c h -1 1 1 84.221 0.08 0.08 0.20
19 h2s h s -1 2 1 183.913 -2.48 -2.45 -2.02
20 hs h s -1 1 1 87.731 -0.01 -0.01 0.21
21 c2h5f c h f -1 2 5 1 721.502 7.26 8.48 8.84
22 ch3nh2 c n h -1 1 1 5 582.301 6.14 6.75 7.27
23 ch3f c f h -1 1 1 3 422.959 4.40 4.83 4.94
24 propene c h -1 3 6 861.578 8.72 9.92 11.17
25 nh3 n h -1 1 3 298.018 2.66 2.68 2.94
26 ethanol c o h -1 2 1 6 811.241 6.53 8.01 8.49
27 ch3nh c n h -1 1 1 4 474.629 10.74 11.12 11.69
28 c2h4 c h -1 2 4 564.095 5.41 5.79 6.55
29 methanol c o h -1 1 1 4 513.501 4.07 4.61 4.87
30 hcl h cl -1 1 1 107.499 -1.53 -1.53 -1.36
31 nh2 n h -1 1 2 182.591 5.19 5.20 5.37
32 nh n h -1 1 1 83.096 5.02 5.02 5.10
33 ch2nh2 c n h -1 1 1 4 482.276 11.92 12.30 12.89
34 bhf2 b h f -1 1 1 2 410.973 5.79 6.27 6.34
35 h2o h o -1 2 1 232.974 -0.15 -0.14 -0.02
36 hf h f -1 1 1 141.640 -0.56 -0.56 -0.52
37 ch2ch c h -1 2 3 446.081 10.15 10.38 11.08
38 oh o h -1 1 1 107.208 2.03 2.03 2.09
39 propyne c h -1 3 4 705.605 12.56 13.11 14.41
40 acetaldehyde c o h -1 2 1 4 677.864 13.70 14.57 15.28
41 allene c h -1 3 4 704.100 16.99 17.50 18.93
42 sif4 si f -1 1 4 577.780 -6.94 -5.90 -5.15
43 bf3 b f -1 1 3 470.973 8.53 8.87 9.18
44 c2h3f c f h -1 2 1 3 573.892 13.51 14.14 14.76
45 oxirane c o h -1 2 1 4 651.526 14.99 15.84 16.42
46 ch2f2 c f h -1 1 2 2 437.668 10.56 11.15 11.19
47 alf3 al f -1 1 3 430.967 -3.83 -3.42 -2.53
48 bef2 be f -1 1 2 309.099 6.67 6.82 7.10
49 ch2c c h -1 2 2 359.934 8.03 8.12 8.84
50 n2h4 h n -1 4 2 438.281 12.46 12.85 13.29
51 ch2nh c n h -1 1 1 3 439.441 10.72 10.93 11.52
52 alf al f -1 1 1 163.780 -0.61 -0.60 -0.06
53 acetic c o h -1 2 2 4 804.017 20.09 21.44 22.20
54 c2h2 c h -1 2 2 405.525 7.87 8.02 8.61
55 h2co h c o -1 2 1 1 374.658 9.63 9.83 10.14
56 h2cn h c n -1 2 1 1 343.749 14.42 14.52 15.04
57 bf b f -1 1 1 182.517 3.64 3.64 3.86
58 becl2 be cl -1 1 2 225.274 3.96 4.43 6.48
59 t-hcoh c o h -1 1 1 2 322.477 7.88 8.00 8.38
60 alcl3 al cl -1 1 3 312.651 -7.43 -6.00 0.26
61 c-hcoh c o h -1 1 1 2 317.647 8.33 8.44 8.83
62 alcl al cl -1 1 1 122.618 -2.17 -2.16 0.85
63 ketene c o h -1 2 1 2 533.462 22.34 22.67 23.51
64 sif si f -1 1 1 142.710 2.86 2.86 3.30
65 formic c o h -1 1 2 2 501.899 17.79 18.28 18.68
66 hcnh c n h -1 1 1 2 336.249 16.29 16.38 16.91
67 glyoxal c o h -1 2 2 2 635.101 24.90 25.85 26.59
68 hcof c o f h -1 1 1 1 1 403.743 17.88 18.20 18.48
69 nh2cl n cl h -1 1 1 2 248.059 8.79 9.00 9.73
70 cf4 c f -1 1 4 478.760 20.53 21.00 21.39
71 hccf c f h -1 2 1 1 398.472 18.00 18.25 18.82
72 hcn h c n -1 1 1 1 313.418 11.72 11.80 12.18
73 hnc h c n -1 1 1 1 298.203 11.87 11.92 12.37
74 cch c h -1 2 1 266.163 9.74 9.82 10.36
75 hco h c o -1 1 1 1 279.422 14.33 14.43 14.69
76 co c o -1 1 1 259.727 7.99 7.99 8.23
77 oxirene c o h -1 2 1 2 456.072 20.57 21.09 21.67
78 f2co c o f -1 1 1 2 420.636 24.39 24.65 25.09
79 hocn c o n h -1 1 1 1 1 410.066 21.89 22.18 22.71
80 hooh h o -1 2 2 269.089 10.98 11.16 11.32
81 t-n2h2 h n -1 2 2 296.534 16.26 16.35 16.78
82 hnco c o n h -1 1 1 1 1 434.737 27.69 27.91 28.52
83 c-n2h2 h n -1 2 2 291.135 16.75 16.82 17.28
84 cf2 c f -1 1 2 258.782 15.53 15.59 15.88
85 co2 c o -1 1 2 390.141 24.10 24.19 24.63
86 fccf c f -1 2 2 386.087 27.56 27.92 28.48
87 dioxirane c o h -1 1 2 2 410.029 20.65 21.10 21.43
88 cf c f -1 1 1 132.721 11.33 11.34 11.50
89 ssh s h -1 2 1 165.128 7.45 7.62 9.76
90 hocl h o cl -1 1 1 1 166.229 7.80 7.88 8.37
91 nccn n c -1 2 2 502.037 34.30 34.61 35.82
92 n2 n -1 2 228.485 13.93 13.93 14.16
93 n2h n h -1 2 1 224.864 21.04 21.06 21.41
94 ocs o c s -1 1 1 1 335.747 22.02 22.16 23.44
95 sio si o -1 1 1 193.052 2.83 2.83 3.51
96 clcn cl c n -1 1 1 1 285.447 19.75 20.03 21.12
97 hoo h o -1 1 2 175.533 17.82 17.86 18.05
98 hcno c o n h -1 1 1 1 1 364.971 34.10 34.31 34.92
99 honc c o n h -1 1 1 1 1 350.149 24.17 24.51 25.05
100 hno h n o -1 1 1 1 205.890 15.79 15.83 16.08
101 hof h o f -1 1 1 1 158.653 12.26 12.33 12.44
102 c-hono h n o -1 1 1 2 312.219 30.19 30.38 30.80
103 t-hono h n o -1 1 1 2 312.649 30.46 30.63 31.05
104 cs2 c s -1 1 2 280.778 19.04 19.28 22.08
105 hnnn h n -1 1 3 331.785 39.44 39.65 40.28
106 cs c s -1 1 1 172.218 6.20 6.20 7.18
107 cn c n -1 1 1 181.350 15.20 15.20 15.54
108 so3 s o -1 1 3 346.943 25.16 25.56 26.91
109 ccl2 c cl -1 1 2 177.357 15.07 15.25 17.42
110 bn3pi b n -1 1 1 105.815 16.26 16.26 16.72
111 so2 s o -1 1 2 260.621 17.84 17.98 18.89
112 no n o -1 1 1 152.745 18.13 18.13 18.30
113 so s o -1 1 1 126.465 13.63 13.63 14.10
114 n2o n o -1 2 1 270.849 38.20 38.32 38.75
115 c-hooo h o -1 1 3 233.089 35.20 35.46 35.70
116 s2 s -1 2 104.251 10.36 10.36 12.31
117 p4 p -1 4 290.578 17.30 17.35 31.55
118 cl2 cl -1 2 59.750 5.28 5.29 6.50
119 o2 o -1 2 120.824 21.06 21.06 21.19
120 f2 f -1 2 39.042 12.95 12.95 13.02
121 t-hooo h o -1 1 3 233.297 36.12 36.35 36.61
122 s2o s o -1 2 1 208.781 18.14 18.34 20.90
123 p2 p -1 2 117.593 3.84 3.84 6.72
124 clf cl f -1 1 1 62.800 8.78 8.78 9.05
125 no2 n o -1 1 2 227.882 39.67 39.74 40.13
126 clo cl o -1 1 1 65.447 14.87 14.88 15.26
127 s3 s -1 3 168.364 15.82 16.15 20.89
128 cl2o cl o -1 2 1 101.457 16.58 16.76 18.32
129 s4-c2v s -1 4 234.348 23.37 24.17 33.06
130 of o f -1 1 1 53.075 17.77 17.77 17.86
131 c2 c -1 2 147.023 -4.30 -4.30 -3.79
132 oclo o cl -1 2 1 128.120 30.95 31.10 31.85
133 f2o f o -1 2 1 93.780 27.89 27.99 28.13
134 b2 b -1 2 67.459 8.53 8.53 9.54
135 fo2 f o -1 1 2 134.721 38.43 38.58 38.73
136 cloo cl o -1 1 2 126.385 33.40 33.66 34.19
137 foof f o -1 2 2 152.369 51.45 51.76 51.94
138 o3 o -1 3 147.428 34.90 34.95 35.26
139 bn b n -1 1 1 105.239 5.86 5.86 6.32
140 be2 be -1 2 2.669 6.90 7.05 9.36
MD 12.13 12.40 13.26
MAD 13.67 13.84 14.41
RMSD 17.11 17.28 17.97