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W4-11 results

Density functional: DSD-PBEB95

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 -1.98 -1.96
2 alh3 al h -1 1 3 213.169 -2.45 -1.98
3 alh al h -1 1 1 73.570 -1.54 -1.32
4 sih4 si h -1 1 4 324.945 -3.27 -2.59
5 bh3 b h -1 1 3 281.287 -0.98 -0.72
6 bh b h -1 1 1 84.995 -2.20 -2.09
7 ch2-trip c h -1 1 2 190.745 -2.23 -2.09
8 sih si h -1 1 1 73.921 -1.20 -1.01
9 si2h6 si h -1 2 6 535.885 -4.96 -2.57
10 ch3 c h -1 1 3 307.870 -2.53 -2.29
11 ch4 c h -1 1 4 420.420 -2.94 -2.62
12 b2h6 b h -1 2 6 607.023 -1.44 -0.29
13 sih3f si h f -1 1 3 1 382.753 -3.85 -3.10
14 ph3 p h -1 1 3 242.267 -1.67 -1.18
15 c2h6 c h -1 2 6 713.080 -3.94 -2.97
16 propane c h -1 3 8 1007.909 -5.52 -3.70
17 ch2-sing c h -1 1 2 181.456 -3.65 -3.50
18 ch c h -1 1 1 84.221 -1.74 -1.66
19 h2s h s -1 2 1 183.913 -1.82 -1.53
20 hs h s -1 1 1 87.731 -0.78 -0.64
21 c2h5f c h f -1 2 5 1 721.502 -3.77 -2.73
22 ch3nh2 c n h -1 1 1 5 582.301 -3.13 -2.37
23 ch3f c f h -1 1 1 3 422.959 -2.35 -1.98
24 propene c h -1 3 6 861.578 -3.95 -2.43
25 nh3 n h -1 1 3 298.018 -2.44 -2.24
26 ethanol c o h -1 2 1 6 811.241 -5.17 -3.90
27 ch3nh c n h -1 1 1 4 474.629 -2.36 -1.73
28 c2h4 c h -1 2 4 564.095 -2.86 -2.12
29 methanol c o h -1 1 1 4 513.501 -3.73 -3.18
30 hcl h cl -1 1 1 107.499 -1.21 -1.09
31 nh2 n h -1 1 2 182.591 -1.74 -1.61
32 nh n h -1 1 1 83.096 -0.79 -0.73
33 ch2nh2 c n h -1 1 1 4 482.276 -2.28 -1.63
34 bhf2 b h f -1 1 1 2 410.973 -1.59 -1.25
35 h2o h o -1 2 1 232.974 -3.41 -3.32
36 hf h f -1 1 1 141.640 -2.49 -2.46
37 ch2ch c h -1 2 3 446.081 -3.18 -2.58
38 oh o h -1 1 1 107.208 -1.79 -1.75
39 propyne c h -1 3 4 705.605 -1.71 -0.60
40 acetaldehyde c o h -1 2 1 4 677.864 -2.58 -1.58
41 allene c h -1 3 4 704.100 -1.70 -0.53
42 sif4 si f -1 1 4 577.780 -8.64 -7.65
43 bf3 b f -1 1 3 470.973 -2.27 -1.86
44 c2h3f c f h -1 2 1 3 573.892 -2.20 -1.40
45 oxirane c o h -1 2 1 4 651.526 -1.15 -0.22
46 ch2f2 c f h -1 1 2 2 437.668 -2.06 -1.64
47 alf3 al f -1 1 3 430.967 -7.42 -6.77
48 bef2 be f -1 1 2 309.099 -3.29 -3.04
49 ch2c c h -1 2 2 359.934 -2.30 -1.79
50 n2h4 h n -1 4 2 438.281 -2.35 -1.77
51 ch2nh c n h -1 1 1 3 439.441 -1.81 -1.28
52 alf al f -1 1 1 163.780 -2.77 -2.50
53 acetic c o h -1 2 2 4 804.017 -3.51 -2.18
54 c2h2 c h -1 2 2 405.525 -1.29 -0.84
55 h2co h c o -1 2 1 1 374.658 -1.57 -1.23
56 h2cn h c n -1 2 1 1 343.749 -2.14 -1.73
57 bf b f -1 1 1 182.517 -1.17 -1.04
58 becl2 be cl -1 1 2 225.274 -0.04 1.08
59 t-hcoh c o h -1 1 1 2 322.477 -2.78 -2.46
60 alcl3 al cl -1 1 3 312.651 -3.99 -1.14
61 c-hcoh c o h -1 1 1 2 317.647 -2.82 -2.49
62 alcl al cl -1 1 1 122.618 -1.58 -0.47
63 ketene c o h -1 2 1 2 533.462 0.57 1.29
64 sif si f -1 1 1 142.710 -1.52 -1.29
65 formic c o h -1 1 2 2 501.899 -1.97 -1.40
66 hcnh c n h -1 1 1 2 336.249 -0.96 -0.56
67 glyoxal c o h -1 2 2 2 635.101 -1.63 -0.60
68 hcof c o f h -1 1 1 1 1 403.743 -0.89 -0.50
69 nh2cl n cl h -1 1 1 2 248.059 -1.58 -1.02
70 cf4 c f -1 1 4 478.760 -2.26 -1.69
71 hccf c f h -1 2 1 1 398.472 0.24 0.74
72 hcn h c n -1 1 1 1 313.418 -0.08 0.21
73 hnc h c n -1 1 1 1 298.203 0.03 0.35
74 cch c h -1 2 1 266.163 -4.31 -3.93
75 hco h c o -1 1 1 1 279.422 -0.50 -0.27
76 co c o -1 1 1 259.727 -0.46 -0.31
77 oxirene c o h -1 2 1 2 456.072 -1.10 -0.42
78 f2co c o f -1 1 1 2 420.636 -0.21 0.24
79 hocn c o n h -1 1 1 1 1 410.066 0.29 0.79
80 hooh h o -1 2 2 269.089 -4.51 -4.28
81 t-n2h2 h n -1 2 2 296.534 -1.48 -1.12
82 hnco c o n h -1 1 1 1 1 434.737 1.95 2.47
83 c-n2h2 h n -1 2 2 291.135 -1.56 -1.20
84 cf2 c f -1 1 2 258.782 -1.40 -1.17
85 co2 c o -1 1 2 390.141 1.45 1.78
86 fccf c f -1 2 2 386.087 1.43 1.97
87 dioxirane c o h -1 1 2 2 410.029 -1.97 -1.46
88 cf c f -1 1 1 132.721 -0.20 -0.10
89 ssh s h -1 2 1 165.128 -0.73 0.33
90 hocl h o cl -1 1 1 1 166.229 -2.48 -2.14
91 nccn n c -1 2 2 502.037 3.18 4.05
92 n2 n -1 2 228.485 1.02 1.17
93 n2h n h -1 2 1 224.864 -0.21 0.03
94 ocs o c s -1 1 1 1 335.747 2.22 2.96
95 sio si o -1 1 1 193.052 -2.62 -2.27
96 clcn cl c n -1 1 1 1 285.447 1.65 2.38
97 hoo h o -1 1 2 175.533 -3.15 -2.99
98 hcno c o n h -1 1 1 1 1 364.971 2.30 2.81
99 honc c o n h -1 1 1 1 1 350.149 -0.10 0.44
100 hno h n o -1 1 1 1 205.890 -1.93 -1.73
101 hof h o f -1 1 1 1 158.653 -3.78 -3.66
102 c-hono h n o -1 1 1 2 312.219 -2.07 -1.68
103 t-hono h n o -1 1 1 2 312.649 -2.29 -1.90
104 cs2 c s -1 1 2 280.778 2.06 3.40
105 hnnn h n -1 1 3 331.785 3.95 4.48
106 cs c s -1 1 1 172.218 -1.41 -0.91
107 cn c n -1 1 1 181.350 -4.16 -3.95
108 so3 s o -1 1 3 346.943 -2.89 -1.90
109 ccl2 c cl -1 1 2 177.357 -1.36 -0.24
110 bn3pi b n -1 1 1 105.815 -0.88 -0.62
111 so2 s o -1 1 2 260.621 -2.62 -2.03
112 no n o -1 1 1 152.745 0.28 0.39
113 so s o -1 1 1 126.465 -1.54 -1.28
114 n2o n o -1 2 1 270.849 3.91 4.25
115 c-hooo h o -1 1 3 233.089 -7.56 -7.23
116 s2 s -1 2 104.251 -0.35 0.50
117 p4 p -1 4 290.578 7.91 13.55
118 cl2 cl -1 2 59.750 -0.65 -0.07
119 o2 o -1 2 120.824 -2.17 -2.08
120 f2 f -1 2 39.042 -3.67 -3.62
121 t-hooo h o -1 1 3 233.297 -13.71 -13.40
122 s2o s o -1 2 1 208.781 -1.94 -0.67
123 p2 p -1 2 117.593 -0.62 0.55
124 clf cl f -1 1 1 62.800 -1.26 -1.10
125 no2 n o -1 1 2 227.882 1.22 1.51
126 clo cl o -1 1 1 65.447 -2.52 -2.30
127 s3 s -1 3 168.364 -1.44 0.67
128 cl2o cl o -1 2 1 101.457 -2.02 -1.19
129 s4-c2v s -1 4 234.348 -1.94 1.95
130 of o f -1 1 1 53.075 -2.56 -2.49
131 c2 c -1 2 147.023 -11.04 -10.75
132 oclo o cl -1 2 1 128.120 -2.54 -2.02
133 f2o f o -1 2 1 93.780 -4.33 -4.17
134 b2 b -1 2 67.459 -7.67 -7.16
135 fo2 f o -1 1 2 134.721 -17.48 -17.29
136 cloo cl o -1 1 2 126.385 -11.31 -10.87
137 foof f o -1 2 2 152.369 -7.45 -7.12
138 o3 o -1 3 147.428 -4.16 -3.93
139 bn b n -1 1 1 105.239 -5.04 -4.78
140 be2 be -1 2 2.669 -0.77 0.28
MD -2.17 -1.57
MAD 2.68 2.38
RMSD 3.66 3.52