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W4-11 results

Density functional: DSD-PBEP86

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 -1.76 -1.74
2 alh3 al h -1 1 3 213.169 -2.27 -1.72
3 alh al h -1 1 1 73.570 -2.35 -2.09
4 sih4 si h -1 1 4 324.945 -3.83 -3.03
5 bh3 b h -1 1 3 281.287 0.00 0.31
6 bh b h -1 1 1 84.995 -2.58 -2.46
7 ch2-trip c h -1 1 2 190.745 0.30 0.48
8 sih si h -1 1 1 73.921 -1.78 -1.56
9 si2h6 si h -1 2 6 535.885 -6.50 -3.90
10 ch3 c h -1 1 3 307.870 -0.73 -0.44
11 ch4 c h -1 1 4 420.420 -2.48 -2.10
12 b2h6 b h -1 2 6 607.023 -0.93 0.38
13 sih3f si h f -1 1 3 1 382.753 -4.55 -3.69
14 ph3 p h -1 1 3 242.267 -3.75 -3.17
15 c2h6 c h -1 2 6 713.080 -3.22 -2.11
16 propane c h -1 3 8 1007.909 -4.45 -2.43
17 ch2-sing c h -1 1 2 181.456 -4.05 -3.87
18 ch c h -1 1 1 84.221 -1.64 -1.55
19 h2s h s -1 2 1 183.913 -3.13 -2.79
20 hs h s -1 1 1 87.731 -1.31 -1.15
21 c2h5f c h f -1 2 5 1 721.502 -3.61 -2.42
22 ch3nh2 c n h -1 1 1 5 582.301 -3.08 -2.19
23 ch3f c f h -1 1 1 3 422.959 -2.47 -2.04
24 propene c h -1 3 6 861.578 -3.82 -2.11
25 nh3 n h -1 1 3 298.018 -2.47 -2.23
26 ethanol c o h -1 2 1 6 811.241 -4.68 -3.25
27 ch3nh c n h -1 1 1 4 474.629 -1.99 -1.25
28 c2h4 c h -1 2 4 564.095 -3.04 -2.19
29 methanol c o h -1 1 1 4 513.501 -3.58 -2.95
30 hcl h cl -1 1 1 107.499 -1.67 -1.54
31 nh2 n h -1 1 2 182.591 -1.14 -0.99
32 nh n h -1 1 1 83.096 -0.21 -0.15
33 ch2nh2 c n h -1 1 1 4 482.276 -1.69 -0.94
34 bhf2 b h f -1 1 1 2 410.973 -1.55 -1.14
35 h2o h o -1 2 1 232.974 -3.14 -3.02
36 hf h f -1 1 1 141.640 -2.26 -2.23
37 ch2ch c h -1 2 3 446.081 -3.18 -2.49
38 oh o h -1 1 1 107.208 -1.50 -1.45
39 propyne c h -1 3 4 705.605 -2.29 -1.04
40 acetaldehyde c o h -1 2 1 4 677.864 -3.04 -1.89
41 allene c h -1 3 4 704.100 -2.70 -1.39
42 sif4 si f -1 1 4 577.780 -10.20 -9.07
43 bf3 b f -1 1 3 470.973 -2.66 -2.19
44 c2h3f c f h -1 2 1 3 573.892 -3.03 -2.11
45 oxirane c o h -1 2 1 4 651.526 -2.63 -1.56
46 ch2f2 c f h -1 1 2 2 437.668 -2.63 -2.13
47 alf3 al f -1 1 3 430.967 -7.24 -6.49
48 bef2 be f -1 1 2 309.099 -1.92 -1.62
49 ch2c c h -1 2 2 359.934 -3.72 -3.13
50 n2h4 h n -1 4 2 438.281 -3.00 -2.33
51 ch2nh c n h -1 1 1 3 439.441 -2.76 -2.14
52 alf al f -1 1 1 163.780 -3.58 -3.27
53 acetic c o h -1 2 2 4 804.017 -4.13 -2.64
54 c2h2 c h -1 2 2 405.525 -2.07 -1.54
55 h2co h c o -1 2 1 1 374.658 -2.33 -1.93
56 h2cn h c n -1 2 1 1 343.749 -3.72 -3.24
57 bf b f -1 1 1 182.517 -1.83 -1.68
58 becl2 be cl -1 1 2 225.274 0.10 1.34
59 t-hcoh c o h -1 1 1 2 322.477 -3.72 -3.33
60 alcl3 al cl -1 1 3 312.651 -5.68 -2.63
61 c-hcoh c o h -1 1 1 2 317.647 -3.78 -3.39
62 alcl al cl -1 1 1 122.618 -3.06 -1.79
63 ketene c o h -1 2 1 2 533.462 -0.85 -0.03
64 sif si f -1 1 1 142.710 -2.53 -2.25
65 formic c o h -1 1 2 2 501.899 -2.87 -2.19
66 hcnh c n h -1 1 1 2 336.249 -1.75 -1.28
67 glyoxal c o h -1 2 2 2 635.101 -3.22 -2.04
68 hcof c o f h -1 1 1 1 1 403.743 -1.97 -1.51
69 nh2cl n cl h -1 1 1 2 248.059 -2.67 -2.02
70 cf4 c f -1 1 4 478.760 -3.69 -3.03
71 hccf c f h -1 2 1 1 398.472 -1.49 -0.91
72 hcn h c n -1 1 1 1 313.418 -1.56 -1.23
73 hnc h c n -1 1 1 1 298.203 -2.00 -1.62
74 cch c h -1 2 1 266.163 -5.66 -5.22
75 hco h c o -1 1 1 1 279.422 -0.80 -0.53
76 co c o -1 1 1 259.727 -2.10 -1.92
77 oxirene c o h -1 2 1 2 456.072 -3.17 -2.37
78 f2co c o f -1 1 1 2 420.636 -1.91 -1.38
79 hocn c o n h -1 1 1 1 1 410.066 -1.76 -1.18
80 hooh h o -1 2 2 269.089 -4.72 -4.44
81 t-n2h2 h n -1 2 2 296.534 -3.32 -2.90
82 hnco c o n h -1 1 1 1 1 434.737 0.02 0.62
83 c-n2h2 h n -1 2 2 291.135 -3.39 -2.97
84 cf2 c f -1 1 2 258.782 -2.95 -2.69
85 co2 c o -1 1 2 390.141 -0.17 0.21
86 fccf c f -1 2 2 386.087 -1.31 -0.68
87 dioxirane c o h -1 1 2 2 410.029 -3.60 -3.00
88 cf c f -1 1 1 132.721 -0.81 -0.69
89 ssh s h -1 2 1 165.128 -3.74 -2.52
90 hocl h o cl -1 1 1 1 166.229 -3.47 -3.07
91 nccn n c -1 2 2 502.037 0.15 1.13
92 n2 n -1 2 228.485 -1.50 -1.32
93 n2h n h -1 2 1 224.864 -2.52 -2.23
94 ocs o c s -1 1 1 1 335.747 -0.45 0.39
95 sio si o -1 1 1 193.052 -4.04 -3.62
96 clcn cl c n -1 1 1 1 285.447 -0.82 0.00
97 hoo h o -1 1 2 175.533 -4.05 -3.87
98 hcno c o n h -1 1 1 1 1 364.971 0.83 1.42
99 honc c o n h -1 1 1 1 1 350.149 -2.64 -2.03
100 hno h n o -1 1 1 1 205.890 -3.56 -3.33
101 hof h o f -1 1 1 1 158.653 -4.20 -4.05
102 c-hono h n o -1 1 1 2 312.219 -3.44 -2.97
103 t-hono h n o -1 1 1 2 312.649 -3.59 -3.14
104 cs2 c s -1 1 2 280.778 -1.36 0.08
105 hnnn h n -1 1 3 331.785 1.53 2.15
106 cs c s -1 1 1 172.218 -3.86 -3.26
107 cn c n -1 1 1 181.350 -6.61 -6.37
108 so3 s o -1 1 3 346.943 -5.30 -4.15
109 ccl2 c cl -1 1 2 177.357 -3.54 -2.30
110 bn3pi b n -1 1 1 105.815 -0.29 0.03
111 so2 s o -1 1 2 260.621 -4.49 -3.80
112 no n o -1 1 1 152.745 -1.27 -1.13
113 so s o -1 1 1 126.465 -2.42 -2.10
114 n2o n o -1 2 1 270.849 2.01 2.41
115 c-hooo h o -1 1 3 233.089 -9.37 -8.99
116 s2 s -1 2 104.251 -2.79 -1.80
117 p4 p -1 4 290.578 -5.80 0.55
118 cl2 cl -1 2 59.750 -2.46 -1.79
119 o2 o -1 2 120.824 -2.00 -1.90
120 f2 f -1 2 39.042 -4.07 -4.01
121 t-hooo h o -1 1 3 233.297 -16.97 -16.60
122 s2o s o -1 2 1 208.781 -4.99 -3.53
123 p2 p -1 2 117.593 -5.41 -4.04
124 clf cl f -1 1 1 62.800 -2.60 -2.41
125 no2 n o -1 1 2 227.882 0.45 0.79
126 clo cl o -1 1 1 65.447 -4.40 -4.13
127 s3 s -1 3 168.364 -5.76 -3.45
128 cl2o cl o -1 2 1 101.457 -3.91 -3.01
129 s4-c2v s -1 4 234.348 -5.93 -1.80
130 of o f -1 1 1 53.075 -3.35 -3.27
131 c2 c -1 2 147.023 -10.25 -9.90
132 oclo o cl -1 2 1 128.120 -2.77 -2.16
133 f2o f o -1 2 1 93.780 -5.03 -4.84
134 b2 b -1 2 67.459 -6.13 -5.54
135 fo2 f o -1 1 2 134.721 -19.59 -19.36
136 cloo cl o -1 1 2 126.385 -12.31 -11.83
137 foof f o -1 2 2 152.369 -7.49 -7.12
138 o3 o -1 3 147.428 -2.63 -2.36
139 bn b n -1 1 1 105.239 -4.17 -3.85
140 be2 be -1 2 2.669 -0.46 0.66
MD -3.22 -2.54
MAD 3.30 2.72
RMSD 4.27 3.76