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W4-11 results

Density functional: mPWLYP

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 -0.16 -0.16 -0.10
2 alh3 al h -1 1 3 213.169 -3.84 -3.66 -3.14
3 alh al h -1 1 1 73.570 -1.27 -1.27 -0.97
4 sih4 si h -1 1 4 324.945 -5.13 -4.70 -3.97
5 bh3 b h -1 1 3 281.287 1.00 1.10 1.53
6 bh b h -1 1 1 84.995 -1.52 -1.51 -1.33
7 ch2-trip c h -1 1 2 190.745 0.51 0.53 0.82
8 sih si h -1 1 1 73.921 0.76 0.76 1.04
9 si2h6 si h -1 2 6 535.885 -11.38 -10.08 -7.98
10 ch3 c h -1 1 3 307.870 1.17 1.22 1.70
11 ch4 c h -1 1 4 420.420 -0.80 -0.74 -0.06
12 b2h6 b h -1 2 6 607.023 -1.59 -0.75 0.67
13 sih3f si h f -1 1 3 1 382.753 -4.94 -4.24 -3.71
14 ph3 p h -1 1 3 242.267 1.97 2.07 2.85
15 c2h6 c h -1 2 6 713.080 -2.98 -2.19 -0.88
16 propane c h -1 3 8 1007.909 -6.03 -4.07 -2.10
17 ch2-sing c h -1 1 2 181.456 -0.25 -0.24 0.07
18 ch c h -1 1 1 84.221 1.89 1.89 2.05
19 h2s h s -1 2 1 183.913 -1.90 -1.88 -1.39
20 hs h s -1 1 1 87.731 0.65 0.65 0.88
21 c2h5f c h f -1 2 5 1 721.502 0.35 1.52 2.57
22 ch3nh2 c n h -1 1 1 5 582.301 5.17 5.72 6.86
23 ch3f c f h -1 1 1 3 422.959 2.48 2.83 3.29
24 propene c h -1 3 6 861.578 -0.68 0.52 2.45
25 nh3 n h -1 1 3 298.018 6.02 6.04 6.50
26 ethanol c o h -1 2 1 6 811.241 -0.73 0.69 2.01
27 ch3nh c n h -1 1 1 4 474.629 9.50 9.84 10.88
28 c2h4 c h -1 2 4 564.095 1.40 1.78 2.90
29 methanol c o h -1 1 1 4 513.501 1.85 2.31 3.05
30 hcl h cl -1 1 1 107.499 -2.41 -2.41 -2.20
31 nh2 n h -1 1 2 182.591 8.32 8.33 8.61
32 nh n h -1 1 1 83.096 6.99 6.99 7.11
33 ch2nh2 c n h -1 1 1 4 482.276 10.05 10.41 11.44
34 bhf2 b h f -1 1 1 2 410.973 3.78 4.18 4.43
35 h2o h o -1 2 1 232.974 1.11 1.11 1.33
36 hf h f -1 1 1 141.640 -0.00 -0.00 0.07
37 ch2ch c h -1 2 3 446.081 4.74 4.97 5.90
38 oh o h -1 1 1 107.208 3.17 3.17 3.27
39 propyne c h -1 3 4 705.605 2.48 3.05 4.66
40 acetaldehyde c o h -1 2 1 4 677.864 5.59 6.45 7.65
41 allene c h -1 3 4 704.100 6.93 7.49 9.19
42 sif4 si f -1 1 4 577.780 -9.92 -9.03 -8.37
43 bf3 b f -1 1 3 470.973 3.02 3.30 3.77
44 c2h3f c f h -1 2 1 3 573.892 5.68 6.29 7.27
45 oxirane c o h -1 2 1 4 651.526 3.16 3.93 5.06
46 ch2f2 c f h -1 1 2 2 437.668 4.82 5.30 5.72
47 alf3 al f -1 1 3 430.967 -4.44 -4.05 -3.55
48 bef2 be f -1 1 2 309.099 7.95 8.09 8.39
49 ch2c c h -1 2 2 359.934 4.85 4.93 5.79
50 n2h4 h n -1 4 2 438.281 14.19 14.54 15.49
51 ch2nh c n h -1 1 1 3 439.441 9.56 9.76 10.66
52 alf al f -1 1 1 163.780 0.58 0.58 0.89
53 acetic c o h -1 2 2 4 804.017 7.21 8.57 9.93
54 c2h2 c h -1 2 2 405.525 3.26 3.40 4.10
55 h2co h c o -1 2 1 1 374.658 6.74 6.90 7.43
56 h2cn h c n -1 2 1 1 343.749 12.99 13.07 13.80
57 bf b f -1 1 1 182.517 2.62 2.62 2.83
58 becl2 be cl -1 1 2 225.274 -1.59 -1.18 -0.10
59 t-hcoh c o h -1 1 1 2 322.477 5.81 5.92 6.48
60 alcl3 al cl -1 1 3 312.651 -19.17 -17.95 -15.97
61 c-hcoh c o h -1 1 1 2 317.647 6.41 6.50 7.08
62 alcl al cl -1 1 1 122.618 -4.58 -4.56 -3.67
63 ketene c o h -1 2 1 2 533.462 12.36 12.73 13.73
64 sif si f -1 1 1 142.710 3.81 3.81 4.12
65 formic c o h -1 1 2 2 501.899 10.15 10.58 11.32
66 hcnh c n h -1 1 1 2 336.249 14.31 14.41 15.11
67 glyoxal c o h -1 2 2 2 635.101 13.24 14.13 15.26
68 hcof c o f h -1 1 1 1 1 403.743 10.43 10.69 11.20
69 nh2cl n cl h -1 1 1 2 248.059 7.02 7.19 8.04
70 cf4 c f -1 1 4 478.760 4.98 5.38 6.13
71 hccf c f h -1 2 1 1 398.472 8.53 8.75 9.43
72 hcn h c n -1 1 1 1 313.418 10.14 10.20 10.68
73 hnc h c n -1 1 1 1 298.203 10.41 10.46 11.00
74 cch c h -1 2 1 266.163 3.02 3.09 3.67
75 hco h c o -1 1 1 1 279.422 10.64 10.72 11.08
76 co c o -1 1 1 259.727 4.63 4.63 4.90
77 oxirene c o h -1 2 1 2 456.072 9.26 9.72 10.55
78 f2co c o f -1 1 1 2 420.636 11.72 11.94 12.59
79 hocn c o n h -1 1 1 1 1 410.066 15.15 15.40 16.11
80 hooh h o -1 2 2 269.089 10.15 10.29 10.67
81 t-n2h2 h n -1 2 2 296.534 17.24 17.33 17.99
82 hnco c o n h -1 1 1 1 1 434.737 19.93 20.15 20.91
83 c-n2h2 h n -1 2 2 291.135 17.86 17.92 18.62
84 cf2 c f -1 1 2 258.782 8.95 9.00 9.39
85 co2 c o -1 1 2 390.141 14.10 14.18 14.70
86 fccf c f -1 2 2 386.087 13.57 13.88 14.55
87 dioxirane c o h -1 1 2 2 410.029 11.71 12.07 12.75
88 cf c f -1 1 1 132.721 8.44 8.44 8.63
89 ssh s h -1 2 1 165.128 2.50 2.64 3.78
90 hocl h o cl -1 1 1 1 166.229 4.77 4.83 5.35
91 nccn n c -1 2 2 502.037 25.15 25.46 26.68
92 n2 n -1 2 228.485 14.04 14.04 14.31
93 n2h n h -1 2 1 224.864 21.49 21.50 21.98
94 ocs o c s -1 1 1 1 335.747 11.47 11.59 12.55
95 sio si o -1 1 1 193.052 4.64 4.64 5.07
96 clcn cl c n -1 1 1 1 285.447 10.74 10.97 11.87
97 hoo h o -1 1 2 175.533 15.49 15.52 15.82
98 hcno c o n h -1 1 1 1 1 364.971 25.24 25.45 26.21
99 honc c o n h -1 1 1 1 1 350.149 17.68 17.98 18.72
100 hno h n o -1 1 1 1 205.890 14.64 14.68 15.05
101 hof h o f -1 1 1 1 158.653 11.38 11.43 11.65
102 c-hono h n o -1 1 1 2 312.219 24.08 24.24 24.90
103 t-hono h n o -1 1 1 2 312.649 24.63 24.80 25.42
104 cs2 c s -1 1 2 280.778 7.56 7.76 9.36
105 hnnn h n -1 1 3 331.785 34.89 35.08 35.96
106 cs c s -1 1 1 172.218 1.74 1.74 2.36
107 cn c n -1 1 1 181.350 12.35 12.35 12.69
108 so3 s o -1 1 3 346.943 10.08 10.41 11.65
109 ccl2 c cl -1 1 2 177.357 3.21 3.36 4.76
110 bn3pi b n -1 1 1 105.815 14.58 14.58 14.97
111 so2 s o -1 1 2 260.621 9.92 10.03 10.81
112 no n o -1 1 1 152.745 16.00 16.01 16.22
113 so s o -1 1 1 126.465 10.38 10.38 10.75
114 n2o n o -1 2 1 270.849 30.54 30.64 31.20
115 c-hooo h o -1 1 3 233.089 29.64 29.85 30.33
116 s2 s -1 2 104.251 4.79 4.79 5.64
117 p4 p -1 4 290.578 -1.52 -1.48 3.76
118 cl2 cl -1 2 59.750 -0.35 -0.34 0.33
119 o2 o -1 2 120.824 16.54 16.54 16.71
120 f2 f -1 2 39.042 11.58 11.58 11.68
121 t-hooo h o -1 1 3 233.297 30.83 31.06 31.51
122 s2o s o -1 2 1 208.781 8.41 8.58 9.95
123 p2 p -1 2 117.593 5.87 5.87 6.92
124 clf cl f -1 1 1 62.800 5.86 5.87 6.12
125 no2 n o -1 1 2 227.882 30.88 30.93 31.44
126 clo cl o -1 1 1 65.447 10.99 10.99 11.33
127 s3 s -1 3 168.364 4.46 4.73 6.87
128 cl2o cl o -1 2 1 101.457 9.44 9.59 10.68
129 s4-c2v s -1 4 234.348 5.56 6.20 10.28
130 of o f -1 1 1 53.075 15.79 15.80 15.92
131 c2 c -1 2 147.023 -9.89 -9.89 -9.45
132 oclo o cl -1 2 1 128.120 19.50 19.62 20.33
133 f2o f o -1 2 1 93.780 23.69 23.77 24.03
134 b2 b -1 2 67.459 0.74 0.74 1.33
135 fo2 f o -1 1 2 134.721 32.36 32.49 32.77
136 cloo cl o -1 1 2 126.385 26.83 27.05 27.59
137 foof f o -1 2 2 152.369 43.65 43.93 44.33
138 o3 o -1 3 147.428 26.55 26.60 27.02
139 bn b n -1 1 1 105.239 5.42 5.42 5.81
140 be2 be -1 2 2.669 4.12 4.25 5.42
MD 8.03 8.27 9.02
MAD 9.42 9.51 10.01
RMSD 12.65 12.74 13.16