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W4-11 results

Density functional: XLYP

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 0.17 0.17 0.28
2 alh3 al h -1 1 3 213.169 -4.52 -4.15 -1.57
3 alh al h -1 1 1 73.570 -1.48 -1.48 -0.05
4 sih4 si h -1 1 4 324.945 -6.78 -5.71 -2.79
5 bh3 b h -1 1 3 281.287 -0.41 -0.09 1.00
6 bh b h -1 1 1 84.995 -1.86 -1.86 -1.29
7 ch2-trip c h -1 1 2 190.745 -1.02 -0.94 -0.24
8 sih si h -1 1 1 73.921 0.43 0.43 1.57
9 si2h6 si h -1 2 6 535.885 -15.38 -12.64 0.37
10 ch3 c h -1 1 3 307.870 -1.09 -0.93 0.17
11 ch4 c h -1 1 4 420.420 -4.01 -3.79 -2.34
12 b2h6 b h -1 2 6 607.023 -7.15 -4.99 -0.85
13 sih3f si h f -1 1 3 1 382.753 -8.41 -6.98 -3.99
14 ph3 p h -1 1 3 242.267 0.11 0.43 2.94
15 c2h6 c h -1 2 6 713.080 -9.97 -8.06 -4.97
16 propane c h -1 3 8 1007.909 -16.99 -12.69 -7.71
17 ch2-sing c h -1 1 2 181.456 -1.53 -1.50 -0.73
18 ch c h -1 1 1 84.221 1.45 1.45 1.87
19 h2s h s -1 2 1 183.913 -3.73 -3.65 -2.10
20 hs h s -1 1 1 87.731 -0.20 -0.20 0.58
21 c2h5f c h f -1 2 5 1 721.502 -8.64 -6.03 -3.24
22 ch3nh2 c n h -1 1 1 5 582.301 -1.31 0.11 2.62
23 ch3f c f h -1 1 1 3 422.959 -2.56 -1.63 -0.63
24 propene c h -1 3 6 861.578 -10.46 -7.86 -2.46
25 nh3 n h -1 1 3 298.018 3.26 3.31 4.27
26 ethanol c o h -1 2 1 6 811.241 -10.89 -7.72 -4.35
27 ch3nh c n h -1 1 1 4 474.629 4.16 5.09 7.50
28 c2h4 c h -1 2 4 564.095 -4.43 -3.52 -0.47
29 methanol c o h -1 1 1 4 513.501 -4.34 -3.10 -1.51
30 hcl h cl -1 1 1 107.499 -3.55 -3.55 -2.92
31 nh2 n h -1 1 2 182.591 6.86 6.88 7.50
32 nh n h -1 1 1 83.096 6.50 6.50 6.79
33 ch2nh2 c n h -1 1 1 4 482.276 4.20 5.12 7.60
34 bhf2 b h f -1 1 1 2 410.973 -2.00 -1.06 -0.06
35 h2o h o -1 2 1 232.974 -1.48 -1.47 -1.00
36 hf h f -1 1 1 141.640 -1.60 -1.60 -1.45
37 ch2ch c h -1 2 3 446.081 -0.30 0.24 2.94
38 oh o h -1 1 1 107.208 2.05 2.05 2.26
39 propyne c h -1 3 4 705.605 -6.11 -4.92 -0.12
40 acetaldehyde c o h -1 2 1 4 677.864 -3.21 -1.35 2.13
41 allene c h -1 3 4 704.100 -1.72 -0.62 4.55
42 sif4 si f -1 1 4 577.780 -19.57 -17.64 -13.58
43 bf3 b f -1 1 3 470.973 -4.92 -4.20 -2.64
44 c2h3f c f h -1 2 1 3 573.892 -2.29 -0.96 2.00
45 oxirane c o h -1 2 1 4 651.526 -6.12 -4.20 -1.16
46 ch2f2 c f h -1 1 2 2 437.668 -2.39 -1.12 -0.15
47 alf3 al f -1 1 3 430.967 -10.63 -9.90 -6.43
48 bef2 be f -1 1 2 309.099 3.93 4.20 5.42
49 ch2c c h -1 2 2 359.934 0.55 0.80 3.42
50 n2h4 h n -1 4 2 438.281 8.22 9.15 11.17
51 ch2nh c n h -1 1 1 3 439.441 4.43 4.97 7.27
52 alf al f -1 1 1 163.780 -1.64 -1.64 0.18
53 acetic c o h -1 2 2 4 804.017 -5.05 -2.36 1.94
54 c2h2 c h -1 2 2 405.525 -1.49 -1.14 1.05
55 h2co h c o -1 2 1 1 374.658 1.94 2.40 3.77
56 h2cn h c n -1 2 1 1 343.749 8.87 9.12 11.08
57 bf b f -1 1 1 182.517 -0.14 -0.14 0.63
58 becl2 be cl -1 1 2 225.274 -4.88 -4.19 2.44
59 t-hcoh c o h -1 1 1 2 322.477 1.03 1.30 2.79
60 alcl3 al cl -1 1 3 312.651 -24.48 -22.37 -3.88
61 c-hcoh c o h -1 1 1 2 317.647 1.64 1.93 3.43
62 alcl al cl -1 1 1 122.618 -6.39 -6.36 2.54
63 ketene c o h -1 2 1 2 533.462 4.56 5.29 8.53
64 sif si f -1 1 1 142.710 1.46 1.47 2.98
65 formic c o h -1 1 2 2 501.899 1.87 2.91 4.97
66 hcnh c n h -1 1 1 2 336.249 9.83 10.06 12.02
67 glyoxal c o h -1 2 2 2 635.101 2.89 4.83 8.55
68 hcof c o f h -1 1 1 1 1 403.743 3.34 4.03 5.47
69 nh2cl n cl h -1 1 1 2 248.059 2.90 3.35 6.14
70 cf4 c f -1 1 4 478.760 -7.07 -5.99 -4.03
71 hccf c f h -1 2 1 1 398.472 1.60 2.10 4.40
72 hcn h c n -1 1 1 1 313.418 6.32 6.50 7.93
73 hnc h c n -1 1 1 1 298.203 6.50 6.63 8.27
74 cch c h -1 2 1 266.163 -0.84 -0.65 1.33
75 hco h c o -1 1 1 1 279.422 6.49 6.70 7.77
76 co c o -1 1 1 259.727 1.14 1.15 2.02
77 oxirene c o h -1 2 1 2 456.072 1.33 2.37 5.14
78 f2co c o f -1 1 1 2 420.636 2.32 2.91 4.80
79 hocn c o n h -1 1 1 1 1 410.066 8.05 8.63 10.82
80 hooh h o -1 2 2 269.089 4.95 5.35 6.16
81 t-n2h2 h n -1 2 2 296.534 12.87 13.09 14.74
82 hnco c o n h -1 1 1 1 1 434.737 12.70 13.17 15.56
83 c-n2h2 h n -1 2 2 291.135 13.50 13.70 15.40
84 cf2 c f -1 1 2 258.782 3.00 3.14 4.25
85 co2 c o -1 1 2 390.141 7.25 7.46 9.13
86 fccf c f -1 2 2 386.087 4.50 5.18 7.58
87 dioxirane c o h -1 1 2 2 410.029 3.75 4.74 6.53
88 cf c f -1 1 1 132.721 5.59 5.60 6.19
89 ssh s h -1 2 1 165.128 -0.80 -0.46 6.57
90 hocl h o cl -1 1 1 1 166.229 0.92 1.08 2.89
91 nccn n c -1 2 2 502.037 17.01 17.67 21.92
92 n2 n -1 2 228.485 11.15 11.15 11.99
93 n2h n h -1 2 1 224.864 17.87 17.93 19.21
94 ocs o c s -1 1 1 1 335.747 5.26 5.55 9.88
95 sio si o -1 1 1 193.052 1.77 1.77 4.08
96 clcn cl c n -1 1 1 1 285.447 5.28 5.81 9.70
97 hoo h o -1 1 2 175.533 11.16 11.26 11.98
98 hcno c o n h -1 1 1 1 1 364.971 17.83 18.29 20.63
99 honc c o n h -1 1 1 1 1 350.149 10.69 11.35 13.62
100 hno h n o -1 1 1 1 205.890 10.63 10.73 11.69
101 hof h o f -1 1 1 1 158.653 7.38 7.53 8.02
102 c-hono h n o -1 1 1 2 312.219 16.62 17.04 18.76
103 t-hono h n o -1 1 1 2 312.649 17.27 17.62 19.34
104 cs2 c s -1 1 2 280.778 1.97 2.39 10.63
105 hnnn h n -1 1 3 331.785 28.19 28.64 31.07
106 cs c s -1 1 1 172.218 -1.08 -1.08 2.24
107 cn c n -1 1 1 181.350 9.41 9.41 10.61
108 so3 s o -1 1 3 346.943 0.13 0.98 6.10
109 ccl2 c cl -1 1 2 177.357 -1.74 -1.40 5.48
110 bn3pi b n -1 1 1 105.815 12.47 12.47 14.08
111 so2 s o -1 1 2 260.621 3.27 3.57 6.88
112 no n o -1 1 1 152.745 12.76 12.76 13.38
113 so s o -1 1 1 126.465 7.18 7.19 8.83
114 n2o n o -1 2 1 270.849 24.13 24.39 26.04
115 c-hooo h o -1 1 3 233.089 22.31 22.88 24.05
116 s2 s -1 2 104.251 2.09 2.10 8.29
117 p4 p -1 4 290.578 -9.46 -9.37 33.63
118 cl2 cl -1 2 59.750 -2.77 -2.75 1.22
119 o2 o -1 2 120.824 12.82 12.82 13.29
120 f2 f -1 2 39.042 8.75 8.76 9.00
121 t-hooo h o -1 1 3 233.297 23.65 24.14 25.32
122 s2o s o -1 2 1 208.781 2.43 2.82 11.12
123 p2 p -1 2 117.593 3.53 3.54 12.46
124 clf cl f -1 1 1 62.800 3.13 3.13 4.07
125 no2 n o -1 1 2 227.882 24.15 24.30 25.75
126 clo cl o -1 1 1 65.447 8.09 8.09 9.44
127 s3 s -1 3 168.364 -0.86 -0.29 13.85
128 cl2o cl o -1 2 1 101.457 4.24 4.58 9.45
129 s4-c2v s -1 4 234.348 -2.48 -1.07 24.19
130 of o f -1 1 1 53.075 12.83 12.83 13.17
131 c2 c -1 2 147.023 -12.99 -12.99 -11.22
132 oclo o cl -1 2 1 128.120 12.94 13.26 16.03
133 f2o f o -1 2 1 93.780 17.99 18.20 18.83
134 b2 b -1 2 67.459 -1.33 -1.33 2.06
135 fo2 f o -1 1 2 134.721 26.39 26.71 27.45
136 cloo cl o -1 1 2 126.385 21.30 21.80 23.81
137 foof f o -1 2 2 152.369 35.10 35.75 36.78
138 o3 o -1 3 147.428 19.68 19.80 20.95
139 bn b n -1 1 1 105.239 2.73 2.73 4.34
140 be2 be -1 2 2.669 3.40 3.69 10.70
MD 3.06 3.62 6.70
MAD 7.04 6.87 7.98
RMSD 9.85 9.74 11.02