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W4-11 results

Density functional: MPW2PLYP

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 -0.88 -0.88 -0.85
2 alh3 al h -1 1 3 213.169 -0.60 -0.51 -0.29
3 alh al h -1 1 1 73.570 -1.25 -1.25 -1.11
4 sih4 si h -1 1 4 324.945 -1.18 -0.92 -0.69
5 bh3 b h -1 1 3 281.287 2.59 2.65 2.81
6 bh b h -1 1 1 84.995 -1.72 -1.72 -1.64
7 ch2-trip c h -1 1 2 190.745 0.27 0.29 0.40
8 sih si h -1 1 1 73.921 -0.19 -0.19 -0.06
9 si2h6 si h -1 2 6 535.885 -3.30 -2.52 -1.79
10 ch3 c h -1 1 3 307.870 0.65 0.68 0.87
11 ch4 c h -1 1 4 420.420 -0.79 -0.75 -0.48
12 b2h6 b h -1 2 6 607.023 2.13 2.63 3.10
13 sih3f si h f -1 1 3 1 382.753 -2.27 -1.86 -1.74
14 ph3 p h -1 1 3 242.267 -0.12 -0.06 0.25
15 c2h6 c h -1 2 6 713.080 -1.63 -1.18 -0.74
16 propane c h -1 3 8 1007.909 -3.09 -2.01 -1.40
17 ch2-sing c h -1 1 2 181.456 -2.38 -2.38 -2.25
18 ch c h -1 1 1 84.221 -0.44 -0.44 -0.37
19 h2s h s -1 2 1 183.913 -2.47 -2.46 -2.26
20 hs h s -1 1 1 87.731 -0.51 -0.51 -0.41
21 c2h5f c h f -1 2 5 1 721.502 -2.58 -1.92 -1.63
22 ch3nh2 c n h -1 1 1 5 582.301 -0.28 0.04 0.43
23 ch3f c f h -1 1 1 3 422.959 -1.55 -1.32 -1.21
24 propene c h -1 3 6 861.578 -2.32 -1.67 -0.98
25 nh3 n h -1 1 3 298.018 0.09 0.10 0.28
26 ethanol c o h -1 2 1 6 811.241 -3.88 -3.08 -2.71
27 ch3nh c n h -1 1 1 4 474.629 1.57 1.77 2.15
28 c2h4 c h -1 2 4 564.095 -1.43 -1.22 -0.79
29 methanol c o h -1 1 1 4 513.501 -2.74 -2.45 -2.23
30 hcl h cl -1 1 1 107.499 -2.08 -2.08 -1.99
31 nh2 n h -1 1 2 182.591 1.62 1.62 1.74
32 nh n h -1 1 1 83.096 1.88 1.88 1.93
33 ch2nh2 c n h -1 1 1 4 482.276 1.76 1.96 2.35
34 bhf2 b h f -1 1 1 2 410.973 -0.03 0.23 0.25
35 h2o h o -1 2 1 232.974 -2.99 -2.99 -2.90
36 hf h f -1 1 1 141.640 -2.64 -2.64 -2.61
37 ch2ch c h -1 2 3 446.081 -0.53 -0.40 -0.03
38 oh o h -1 1 1 107.208 -0.73 -0.73 -0.69
39 propyne c h -1 3 4 705.605 -1.55 -1.25 -0.61
40 acetaldehyde c o h -1 2 1 4 677.864 -2.42 -1.95 -1.54
41 allene c h -1 3 4 704.100 -0.87 -0.59 0.10
42 sif4 si f -1 1 4 577.780 -9.74 -9.17 -9.06
43 bf3 b f -1 1 3 470.973 -1.96 -1.78 -1.64
44 c2h3f c f h -1 2 1 3 573.892 -2.13 -1.79 -1.45
45 oxirane c o h -1 2 1 4 651.526 -3.58 -3.12 -2.77
46 ch2f2 c f h -1 1 2 2 437.668 -2.70 -2.38 -2.31
47 alf3 al f -1 1 3 430.967 -6.56 -6.34 -6.17
48 bef2 be f -1 1 2 309.099 1.15 1.23 1.34
49 ch2c c h -1 2 2 359.934 -1.77 -1.72 -1.37
50 n2h4 h n -1 4 2 438.281 0.96 1.18 1.51
51 ch2nh c n h -1 1 1 3 439.441 -0.30 -0.18 0.17
52 alf al f -1 1 1 163.780 -2.22 -2.22 -2.08
53 acetic c o h -1 2 2 4 804.017 -4.44 -3.70 -3.27
54 c2h2 c h -1 2 2 405.525 -1.47 -1.39 -1.11
55 h2co h c o -1 2 1 1 374.658 -2.00 -1.90 -1.71
56 h2cn h c n -1 2 1 1 343.749 0.91 0.96 1.26
57 bf b f -1 1 1 182.517 -1.15 -1.15 -1.06
58 becl2 be cl -1 1 2 225.274 0.92 1.17 1.59
59 t-hcoh c o h -1 1 1 2 322.477 -3.00 -2.94 -2.72
60 alcl3 al cl -1 1 3 312.651 -8.46 -7.69 -6.99
61 c-hcoh c o h -1 1 1 2 317.647 -2.99 -2.93 -2.70
62 alcl al cl -1 1 1 122.618 -2.98 -2.98 -2.56
63 ketene c o h -1 2 1 2 533.462 -0.42 -0.23 0.17
64 sif si f -1 1 1 142.710 -0.74 -0.74 -0.61
65 formic c o h -1 1 2 2 501.899 -3.25 -2.98 -2.75
66 hcnh c n h -1 1 1 2 336.249 1.53 1.58 1.87
67 glyoxal c o h -1 2 2 2 635.101 -3.93 -3.42 -3.07
68 hcof c o f h -1 1 1 1 1 403.743 -2.55 -2.38 -2.22
69 nh2cl n cl h -1 1 1 2 248.059 -1.50 -1.39 -1.07
70 cf4 c f -1 1 4 478.760 -6.56 -6.31 -6.08
71 hccf c f h -1 2 1 1 398.472 -1.80 -1.66 -1.41
72 hcn h c n -1 1 1 1 313.418 -0.40 -0.36 -0.17
73 hnc h c n -1 1 1 1 298.203 -0.12 -0.09 0.14
74 cch c h -1 2 1 266.163 -3.33 -3.29 -3.06
75 hco h c o -1 1 1 1 279.422 -0.20 -0.14 -0.01
76 co c o -1 1 1 259.727 -2.94 -2.94 -2.83
77 oxirene c o h -1 2 1 2 456.072 -4.42 -4.14 -3.87
78 f2co c o f -1 1 1 2 420.636 -3.82 -3.68 -3.45
79 hocn c o n h -1 1 1 1 1 410.066 -1.36 -1.20 -0.94
80 hooh h o -1 2 2 269.089 -5.04 -4.95 -4.83
81 t-n2h2 h n -1 2 2 296.534 -0.42 -0.37 -0.11
82 hnco c o n h -1 1 1 1 1 434.737 1.27 1.39 1.69
83 c-n2h2 h n -1 2 2 291.135 -0.46 -0.42 -0.14
84 cf2 c f -1 1 2 258.782 -3.39 -3.36 -3.21
85 co2 c o -1 1 2 390.141 -1.70 -1.65 -1.44
86 fccf c f -1 2 2 386.087 -2.45 -2.26 -2.02
87 dioxirane c o h -1 1 2 2 410.029 -5.84 -5.60 -5.40
88 cf c f -1 1 1 132.721 -0.12 -0.12 -0.04
89 ssh s h -1 2 1 165.128 -2.68 -2.59 -2.11
90 hocl h o cl -1 1 1 1 166.229 -4.22 -4.18 -3.97
91 nccn n c -1 2 2 502.037 1.38 1.55 2.05
92 n2 n -1 2 228.485 -0.31 -0.31 -0.20
93 n2h n h -1 2 1 224.864 2.16 2.17 2.37
94 ocs o c s -1 1 1 1 335.747 -1.46 -1.38 -0.99
95 sio si o -1 1 1 193.052 -2.86 -2.86 -2.67
96 clcn cl c n -1 1 1 1 285.447 -1.49 -1.34 -1.00
97 hoo h o -1 1 2 175.533 -2.46 -2.44 -2.33
98 hcno c o n h -1 1 1 1 1 364.971 1.30 1.41 1.72
99 honc c o n h -1 1 1 1 1 350.149 -2.00 -1.82 -1.56
100 hno h n o -1 1 1 1 205.890 -3.16 -3.14 -2.99
101 hof h o f -1 1 1 1 158.653 -4.74 -4.70 -4.62
102 c-hono h n o -1 1 1 2 312.219 -3.52 -3.42 -3.18
103 t-hono h n o -1 1 1 2 312.649 -3.64 -3.55 -3.30
104 cs2 c s -1 1 2 280.778 -2.05 -1.92 -1.25
105 hnnn h n -1 1 3 331.785 4.42 4.53 4.87
106 cs c s -1 1 1 172.218 -4.32 -4.32 -4.04
107 cn c n -1 1 1 181.350 -2.82 -2.82 -2.68
108 so3 s o -1 1 3 346.943 -9.49 -9.28 -8.81
109 ccl2 c cl -1 1 2 177.357 -5.16 -5.06 -4.47
110 bn3pi b n -1 1 1 105.815 2.63 2.63 2.80
111 so2 s o -1 1 2 260.621 -6.59 -6.52 -6.20
112 no n o -1 1 1 152.745 -0.29 -0.29 -0.20
113 so s o -1 1 1 126.465 -0.73 -0.73 -0.57
114 n2o n o -1 2 1 270.849 1.84 1.90 2.12
115 c-hooo h o -1 1 3 233.089 -6.32 -6.18 -6.03
116 s2 s -1 2 104.251 -1.37 -1.37 -0.98
117 p4 p -1 4 290.578 -5.49 -5.46 -3.05
118 cl2 cl -1 2 59.750 -3.77 -3.77 -3.47
119 o2 o -1 2 120.824 -0.29 -0.29 -0.22
120 f2 f -1 2 39.042 -5.58 -5.58 -5.53
121 t-hooo h o -1 1 3 233.297 -9.39 -9.27 -9.11
122 s2o s o -1 2 1 208.781 -6.57 -6.46 -5.88
123 p2 p -1 2 117.593 -1.81 -1.80 -1.32
124 clf cl f -1 1 1 62.800 -3.29 -3.29 -3.18
125 no2 n o -1 1 2 227.882 0.41 0.44 0.65
126 clo cl o -1 1 1 65.447 -2.63 -2.62 -2.48
127 s3 s -1 3 168.364 -7.03 -6.85 -5.94
128 cl2o cl o -1 2 1 101.457 -5.61 -5.52 -5.06
129 s4-c2v s -1 4 234.348 -9.39 -8.96 -7.25
130 of o f -1 1 1 53.075 -2.34 -2.34 -2.28
131 c2 c -1 2 147.023 -17.13 -17.13 -16.94
132 oclo o cl -1 2 1 128.120 -3.98 -3.90 -3.62
133 f2o f o -1 2 1 93.780 -6.43 -6.38 -6.29
134 b2 b -1 2 67.459 -7.34 -7.34 -7.08
135 fo2 f o -1 1 2 134.721 -12.03 -11.95 -11.86
136 cloo cl o -1 1 2 126.385 -7.89 -7.75 -7.56
137 foof f o -1 2 2 152.369 -8.91 -8.74 -8.62
138 o3 o -1 3 147.428 -8.31 -8.28 -8.11
139 bn b n -1 1 1 105.239 -6.40 -6.40 -6.23
140 be2 be -1 2 2.669 -0.20 -0.11 0.39
MD -2.47 -2.32 -2.04
MAD 2.95 2.84 2.66
RMSD 4.01 3.90 3.71