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W4-11 results

Density functional: OLYP

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 2.27 2.27 2.75
2 alh3 al h -1 1 3 213.169 -3.80 -3.24 0.05
3 alh al h -1 1 1 73.570 -2.06 -2.03 -0.29
4 sih4 si h -1 1 4 324.945 -5.33 -3.48 1.57
5 bh3 b h -1 1 3 281.287 -0.44 0.74 3.28
6 bh b h -1 1 1 84.995 -2.26 -2.25 -0.95
7 ch2-trip c h -1 1 2 190.745 2.72 3.10 5.08
8 sih si h -1 1 1 73.921 -0.07 -0.06 1.69
9 si2h6 si h -1 2 6 535.885 -11.65 -6.85 4.22
10 ch3 c h -1 1 3 307.870 1.94 2.86 5.94
11 ch4 c h -1 1 4 420.420 0.98 2.39 6.64
12 b2h6 b h -1 2 6 607.023 -3.48 3.08 10.75
13 sih3f si h f -1 1 3 1 382.753 -9.46 -7.15 -2.32
14 ph3 p h -1 1 3 242.267 0.51 1.69 6.32
15 c2h6 c h -1 2 6 713.080 -1.35 4.34 12.38
16 propane c h -1 3 8 1007.909 -5.04 5.88 18.08
17 ch2-sing c h -1 1 2 181.456 -1.59 -1.39 0.82
18 ch c h -1 1 1 84.221 0.30 0.30 1.48
19 h2s h s -1 2 1 183.913 -0.06 0.31 3.42
20 hs h s -1 1 1 87.731 0.89 0.90 2.46
21 c2h5f c h f -1 2 5 1 721.502 -1.50 5.76 12.73
22 ch3nh2 c n h -1 1 1 5 582.301 0.41 4.76 11.88
23 ch3f c f h -1 1 1 3 422.959 1.21 4.31 7.19
24 propene c h -1 3 6 861.578 -2.28 5.07 16.41
25 nh3 n h -1 1 3 298.018 1.99 2.37 5.76
26 ethanol c o h -1 2 1 6 811.241 -3.54 4.94 13.46
27 ch3nh c n h -1 1 1 4 474.629 3.51 6.90 13.06
28 c2h4 c h -1 2 4 564.095 0.06 3.21 9.98
29 methanol c o h -1 1 1 4 513.501 -0.27 3.63 8.12
30 hcl h cl -1 1 1 107.499 0.02 0.04 1.44
31 nh2 n h -1 1 2 182.591 3.02 3.14 5.29
32 nh n h -1 1 1 83.096 3.08 3.09 4.05
33 ch2nh2 c n h -1 1 1 4 482.276 3.96 6.99 13.43
34 bhf2 b h f -1 1 1 2 410.973 -4.71 -2.56 -0.40
35 h2o h o -1 2 1 232.974 0.43 0.51 2.21
36 hf h f -1 1 1 141.640 0.98 0.98 1.55
37 ch2ch c h -1 2 3 446.081 3.01 5.08 10.68
38 oh o h -1 1 1 107.208 1.03 1.03 1.78
39 propyne c h -1 3 4 705.605 -1.24 2.78 11.79
40 acetaldehyde c o h -1 2 1 4 677.864 1.79 7.37 14.82
41 allene c h -1 3 4 704.100 3.19 6.94 16.58
42 sif4 si f -1 1 4 577.780 -25.85 -22.44 -17.38
43 bf3 b f -1 1 3 470.973 -8.32 -6.27 -3.54
44 c2h3f c f h -1 2 1 3 573.892 1.78 5.82 12.02
45 oxirane c o h -1 2 1 4 651.526 2.98 8.92 15.43
46 ch2f2 c f h -1 1 2 2 437.668 1.38 5.49 7.81
47 alf3 al f -1 1 3 430.967 -16.20 -15.05 -11.76
48 bef2 be f -1 1 2 309.099 -4.28 -3.85 -1.70
49 ch2c c h -1 2 2 359.934 0.88 2.28 7.32
50 n2h4 h n -1 4 2 438.281 3.29 6.25 12.48
51 ch2nh c n h -1 1 1 3 439.441 2.57 4.62 10.22
52 alf al f -1 1 1 163.780 -5.77 -5.73 -4.07
53 acetic c o h -1 2 2 4 804.017 0.18 7.43 16.59
54 c2h2 c h -1 2 2 405.525 -0.80 0.46 4.65
55 h2co h c o -1 2 1 1 374.658 3.19 5.09 8.12
56 h2cn h c n -1 2 1 1 343.749 4.70 6.06 10.39
57 bf b f -1 1 1 182.517 -2.14 -2.13 -0.74
58 becl2 be cl -1 1 2 225.274 -5.65 -4.43 0.95
59 t-hcoh c o h -1 1 1 2 322.477 1.72 2.73 6.37
60 alcl3 al cl -1 1 3 312.651 -19.63 -15.91 -8.01
61 c-hcoh c o h -1 1 1 2 317.647 2.42 3.78 7.26
62 alcl al cl -1 1 1 122.618 -6.62 -6.44 -2.62
63 ketene c o h -1 2 1 2 533.462 7.16 9.57 15.72
64 sif si f -1 1 1 142.710 -2.25 -2.22 -0.46
65 formic c o h -1 1 2 2 501.899 3.72 6.99 11.55
66 hcnh c n h -1 1 1 2 336.249 6.27 7.21 11.73
67 glyoxal c o h -1 2 2 2 635.101 3.59 9.22 15.81
68 hcof c o f h -1 1 1 1 1 403.743 5.12 7.51 10.43
69 nh2cl n cl h -1 1 1 2 248.059 1.81 3.91 8.52
70 cf4 c f -1 1 4 478.760 -1.05 3.02 6.66
71 hccf c f h -1 2 1 1 398.472 3.08 4.56 8.76
72 hcn h c n -1 1 1 1 313.418 0.58 1.23 4.22
73 hnc h c n -1 1 1 1 298.203 1.17 1.83 5.21
74 cch c h -1 2 1 266.163 0.24 0.97 4.43
75 hco h c o -1 1 1 1 279.422 6.24 7.05 9.35
76 co c o -1 1 1 259.727 -0.60 -0.59 1.18
77 oxirene c o h -1 2 1 2 456.072 5.13 7.65 13.42
78 f2co c o f -1 1 1 2 420.636 5.60 7.85 11.41
79 hocn c o n h -1 1 1 1 1 410.066 3.74 5.19 9.80
80 hooh h o -1 2 2 269.089 3.89 5.38 7.69
81 t-n2h2 h n -1 2 2 296.534 5.12 5.83 10.49
82 hnco c o n h -1 1 1 1 1 434.737 9.56 11.01 15.89
83 c-n2h2 h n -1 2 2 291.135 5.81 6.86 11.36
84 cf2 c f -1 1 2 258.782 4.66 5.30 7.65
85 co2 c o -1 1 2 390.141 8.02 8.79 11.95
86 fccf c f -1 2 2 386.087 6.20 7.94 12.13
87 dioxirane c o h -1 1 2 2 410.029 6.48 9.75 13.77
88 cf c f -1 1 1 132.721 5.12 5.14 6.47
89 ssh s h -1 2 1 165.128 2.80 3.78 9.56
90 hocl h o cl -1 1 1 1 166.229 1.66 2.54 5.46
91 nccn n c -1 2 2 502.037 4.46 6.50 13.14
92 n2 n -1 2 228.485 0.17 0.17 2.10
93 n2h n h -1 2 1 224.864 8.40 8.76 11.99
94 ocs o c s -1 1 1 1 335.747 7.48 8.50 13.47
95 sio si o -1 1 1 193.052 -4.65 -4.62 -2.25
96 clcn cl c n -1 1 1 1 285.447 2.73 4.13 9.04
97 hoo h o -1 1 2 175.533 9.93 10.52 12.38
98 hcno c o n h -1 1 1 1 1 364.971 15.02 16.63 21.22
99 honc c o n h -1 1 1 1 1 350.149 6.49 8.20 12.97
100 hno h n o -1 1 1 1 205.890 6.15 6.74 9.18
101 hof h o f -1 1 1 1 158.653 5.82 6.58 7.89
102 c-hono h n o -1 1 1 2 312.219 12.96 14.69 18.72
103 t-hono h n o -1 1 1 2 312.649 13.35 14.53 18.74
104 cs2 c s -1 1 2 280.778 6.09 7.60 14.80
105 hnnn h n -1 1 3 331.785 16.95 18.39 23.91
106 cs c s -1 1 1 172.218 -0.43 -0.40 3.06
107 cn c n -1 1 1 181.350 3.41 3.41 5.70
108 so3 s o -1 1 3 346.943 5.13 7.45 14.37
109 ccl2 c cl -1 1 2 177.357 3.73 5.24 11.87
110 bn3pi b n -1 1 1 105.815 4.67 4.68 7.11
111 so2 s o -1 1 2 260.621 3.64 4.43 8.95
112 no n o -1 1 1 152.745 7.26 7.27 8.78
113 so s o -1 1 1 126.465 6.96 6.98 9.24
114 n2o n o -1 2 1 270.849 17.50 18.49 21.94
115 c-hooo h o -1 1 3 233.089 19.24 21.40 24.08
116 s2 s -1 2 104.251 4.81 4.87 9.08
117 p4 p -1 4 290.578 0.19 0.81 24.83
118 cl2 cl -1 2 59.750 0.09 0.25 3.71
119 o2 o -1 2 120.824 14.65 14.66 15.87
120 f2 f -1 2 39.042 6.97 7.02 7.77
121 t-hooo h o -1 1 3 233.297 20.38 22.03 24.82
122 s2o s o -1 2 1 208.781 5.06 6.12 12.89
123 p2 p -1 2 117.593 -1.64 -1.61 3.32
124 clf cl f -1 1 1 62.800 3.36 3.42 5.01
125 no2 n o -1 1 2 227.882 21.60 22.30 25.48
126 clo cl o -1 1 1 65.447 7.66 7.71 9.79
127 s3 s -1 3 168.364 3.91 5.53 14.82
128 cl2o cl o -1 2 1 101.457 2.99 4.51 9.61
129 s4-c2v s -1 4 234.348 2.86 7.50 23.56
130 of o f -1 1 1 53.075 10.37 10.40 11.34
131 c2 c -1 2 147.023 -13.60 -13.60 -10.82
132 oclo o cl -1 2 1 128.120 16.88 17.68 21.94
133 f2o f o -1 2 1 93.780 14.50 15.27 16.91
134 b2 b -1 2 67.459 0.96 0.97 4.22
135 fo2 f o -1 1 2 134.721 23.51 24.47 26.29
136 cloo cl o -1 1 2 126.385 19.04 20.48 23.36
137 foof f o -1 2 2 152.369 29.87 31.76 34.29
138 o3 o -1 3 147.428 18.10 18.76 21.33
139 bn b n -1 1 1 105.239 -5.74 -5.73 -3.30
140 be2 be -1 2 2.669 2.52 4.25 8.83
MD 2.91 4.60 8.87
MAD 5.56 6.60 9.88
RMSD 8.06 8.72 11.92