back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to W4-11 main page   back to MPW1B95 main page

W4-11 results

Density functional: MPW1B95

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 -2.02 -2.02 -2.00
2 alh3 al h -1 1 3 213.169 -3.28 -3.14 -2.88
3 alh al h -1 1 1 73.570 -1.81 -1.81 -1.62
4 sih4 si h -1 1 4 324.945 -3.15 -2.76 -2.56
5 bh3 b h -1 1 3 281.287 -0.43 -0.33 -0.20
6 bh b h -1 1 1 84.995 -2.81 -2.81 -2.72
7 ch2-trip c h -1 1 2 190.745 0.12 0.14 0.25
8 sih si h -1 1 1 73.921 -0.78 -0.78 -0.62
9 si2h6 si h -1 2 6 535.885 -3.75 -2.60 -1.53
10 ch3 c h -1 1 3 307.870 -0.56 -0.51 -0.35
11 ch4 c h -1 1 4 420.420 -0.51 -0.45 -0.22
12 b2h6 b h -1 2 6 607.023 4.29 5.03 5.32
13 sih3f si h f -1 1 3 1 382.753 -4.50 -3.90 -3.87
14 ph3 p h -1 1 3 242.267 0.50 0.59 0.92
15 c2h6 c h -1 2 6 713.080 0.46 1.12 1.34
16 propane c h -1 3 8 1007.909 0.67 2.26 2.40
17 ch2-sing c h -1 1 2 181.456 -3.73 -3.72 -3.59
18 ch c h -1 1 1 84.221 -1.68 -1.68 -1.62
19 h2s h s -1 2 1 183.913 -0.09 -0.07 0.15
20 hs h s -1 1 1 87.731 0.43 0.43 0.54
21 c2h5f c h f -1 2 5 1 721.502 1.35 2.33 2.30
22 ch3nh2 c n h -1 1 1 5 582.301 -0.08 0.40 0.61
23 ch3f c f h -1 1 1 3 422.959 0.62 0.96 0.94
24 propene c h -1 3 6 861.578 1.87 2.83 3.30
25 nh3 n h -1 1 3 298.018 -1.69 -1.68 -1.51
26 ethanol c o h -1 2 1 6 811.241 -0.55 0.63 0.64
27 ch3nh c n h -1 1 1 4 474.629 1.80 2.10 2.37
28 c2h4 c h -1 2 4 564.095 0.71 1.02 1.37
29 methanol c o h -1 1 1 4 513.501 -1.04 -0.61 -0.55
30 hcl h cl -1 1 1 107.499 -0.39 -0.39 -0.30
31 nh2 n h -1 1 2 182.591 -1.03 -1.03 -0.92
32 nh n h -1 1 1 83.096 0.10 0.10 0.15
33 ch2nh2 c n h -1 1 1 4 482.276 2.20 2.51 2.79
34 bhf2 b h f -1 1 1 2 410.973 0.41 0.80 0.72
35 h2o h o -1 2 1 232.974 -3.31 -3.31 -3.23
36 hf h f -1 1 1 141.640 -2.38 -2.38 -2.35
37 ch2ch c h -1 2 3 446.081 1.86 2.04 2.38
38 oh o h -1 1 1 107.208 -1.32 -1.32 -1.28
39 propyne c h -1 3 4 705.605 2.21 2.65 3.25
40 acetaldehyde c o h -1 2 1 4 677.864 1.35 2.04 2.26
41 allene c h -1 3 4 704.100 4.91 5.31 5.99
42 sif4 si f -1 1 4 577.780 -10.24 -9.41 -9.39
43 bf3 b f -1 1 3 470.973 0.19 0.46 0.55
44 c2h3f c f h -1 2 1 3 573.892 2.87 3.37 3.59
45 oxirane c o h -1 2 1 4 651.526 4.49 5.17 5.32
46 ch2f2 c f h -1 1 2 2 437.668 1.69 2.16 2.07
47 alf3 al f -1 1 3 430.967 -10.17 -9.85 -9.62
48 bef2 be f -1 1 2 309.099 -2.59 -2.47 -2.37
49 ch2c c h -1 2 2 359.934 0.74 0.81 1.18
50 n2h4 h n -1 4 2 438.281 -0.27 0.05 0.26
51 ch2nh c n h -1 1 1 3 439.441 -0.04 0.13 0.43
52 alf al f -1 1 1 163.780 -3.07 -3.07 -2.86
53 acetic c o h -1 2 2 4 804.017 1.41 2.49 2.65
54 c2h2 c h -1 2 2 405.525 -0.30 -0.18 0.10
55 h2co h c o -1 2 1 1 374.658 -0.39 -0.23 -0.09
56 h2cn h c n -1 2 1 1 343.749 1.68 1.76 2.04
57 bf b f -1 1 1 182.517 -0.43 -0.43 -0.32
58 becl2 be cl -1 1 2 225.274 2.45 2.83 3.52
59 t-hcoh c o h -1 1 1 2 322.477 -0.97 -0.87 -0.68
60 alcl3 al cl -1 1 3 312.651 -3.17 -2.03 -0.45
61 c-hcoh c o h -1 1 1 2 317.647 -0.88 -0.79 -0.59
62 alcl al cl -1 1 1 122.618 -0.71 -0.70 0.17
63 ketene c o h -1 2 1 2 533.462 5.03 5.30 5.68
64 sif si f -1 1 1 142.710 -0.57 -0.57 -0.38
65 formic c o h -1 1 2 2 501.899 0.60 0.99 1.11
66 hcnh c n h -1 1 1 2 336.249 1.88 1.95 2.23
67 glyoxal c o h -1 2 2 2 635.101 0.80 1.56 1.74
68 hcof c o f h -1 1 1 1 1 403.743 1.65 1.90 2.00
69 nh2cl n cl h -1 1 1 2 248.059 0.34 0.51 0.83
70 cf4 c f -1 1 4 478.760 3.33 3.71 3.83
71 hccf c f h -1 2 1 1 398.472 3.64 3.84 4.08
72 hcn h c n -1 1 1 1 313.418 -1.86 -1.80 -1.61
73 hnc h c n -1 1 1 1 298.203 0.12 0.16 0.39
74 cch c h -1 2 1 266.163 -1.53 -1.47 -1.21
75 hco h c o -1 1 1 1 279.422 1.28 1.36 1.48
76 co c o -1 1 1 259.727 -1.97 -1.97 -1.84
77 oxirene c o h -1 2 1 2 456.072 2.88 3.30 3.48
78 f2co c o f -1 1 1 2 420.636 3.93 4.15 4.33
79 hocn c o n h -1 1 1 1 1 410.066 0.78 1.00 1.23
80 hooh h o -1 2 2 269.089 -3.54 -3.41 -3.33
81 t-n2h2 h n -1 2 2 296.534 -1.46 -1.39 -1.15
82 hnco c o n h -1 1 1 1 1 434.737 4.41 4.58 4.87
83 c-n2h2 h n -1 2 2 291.135 -1.47 -1.41 -1.16
84 cf2 c f -1 1 2 258.782 1.95 2.00 2.15
85 co2 c o -1 1 2 390.141 2.44 2.52 2.73
86 fccf c f -1 2 2 386.087 7.12 7.40 7.60
87 dioxirane c o h -1 1 2 2 410.029 0.18 0.53 0.63
88 cf c f -1 1 1 132.721 2.29 2.30 2.39
89 ssh s h -1 2 1 165.128 4.49 4.63 5.38
90 hocl h o cl -1 1 1 1 166.229 -0.89 -0.83 -0.60
91 nccn n c -1 2 2 502.037 0.56 0.81 1.36
92 n2 n -1 2 228.485 -3.26 -3.26 -3.13
93 n2h n h -1 2 1 224.864 1.47 1.48 1.68
94 ocs o c s -1 1 1 1 335.747 4.80 4.92 5.45
95 sio si o -1 1 1 193.052 -5.22 -5.22 -4.94
96 clcn cl c n -1 1 1 1 285.447 1.74 1.97 2.39
97 hoo h o -1 1 2 175.533 0.88 0.92 1.02
98 hcno c o n h -1 1 1 1 1 364.971 4.36 4.52 4.81
99 honc c o n h -1 1 1 1 1 350.149 1.81 2.08 2.29
100 hno h n o -1 1 1 1 205.890 -2.65 -2.61 -2.48
101 hof h o f -1 1 1 1 158.653 -2.78 -2.72 -2.67
102 c-hono h n o -1 1 1 2 312.219 -0.92 -0.77 -0.56
103 t-hono h n o -1 1 1 2 312.649 -1.29 -1.15 -0.94
104 cs2 c s -1 1 2 280.778 5.96 6.15 7.22
105 hnnn h n -1 1 3 331.785 3.86 4.02 4.34
106 cs c s -1 1 1 172.218 -1.65 -1.65 -1.25
107 cn c n -1 1 1 181.350 -4.42 -4.42 -4.24
108 so3 s o -1 1 3 346.943 -2.32 -2.00 -1.47
109 ccl2 c cl -1 1 2 177.357 3.14 3.28 4.14
110 bn3pi b n -1 1 1 105.815 1.28 1.28 1.50
111 so2 s o -1 1 2 260.621 -3.15 -3.04 -2.66
112 no n o -1 1 1 152.745 -0.02 -0.02 0.07
113 so s o -1 1 1 126.465 2.30 2.30 2.52
114 n2o n o -1 2 1 270.849 2.38 2.47 2.68
115 c-hooo h o -1 1 3 233.089 -1.38 -1.17 -1.08
116 s2 s -1 2 104.251 5.25 5.26 5.93
117 p4 p -1 4 290.578 15.97 16.01 20.57
118 cl2 cl -1 2 59.750 1.93 1.94 2.41
119 o2 o -1 2 120.824 3.11 3.11 3.19
120 f2 f -1 2 39.042 -3.48 -3.47 -3.43
121 t-hooo h o -1 1 3 233.297 -2.70 -2.51 -2.41
122 s2o s o -1 2 1 208.781 -0.05 0.12 1.02
123 p2 p -1 2 117.593 -0.62 -0.61 0.30
124 clf cl f -1 1 1 62.800 0.66 0.67 0.80
125 no2 n o -1 1 2 227.882 3.11 3.16 3.36
126 clo cl o -1 1 1 65.447 2.49 2.49 2.68
127 s3 s -1 3 168.364 2.79 3.06 4.68
128 cl2o cl o -1 2 1 101.457 0.43 0.58 1.21
129 s4-c2v s -1 4 234.348 1.99 2.63 5.69
130 of o f -1 1 1 53.075 0.84 0.84 0.90
131 c2 c -1 2 147.023 -26.11 -26.11 -25.87
132 oclo o cl -1 2 1 128.120 1.75 1.87 2.19
133 f2o f o -1 2 1 93.780 -1.95 -1.87 -1.81
134 b2 b -1 2 67.459 -5.30 -5.30 -4.90
135 fo2 f o -1 1 2 134.721 -2.59 -2.46 -2.41
136 cloo cl o -1 1 2 126.385 -0.04 0.17 0.36
137 foof f o -1 2 2 152.369 -4.54 -4.29 -4.24
138 o3 o -1 3 147.428 -10.62 -10.57 -10.41
139 bn b n -1 1 1 105.239 -17.44 -17.44 -17.22
140 be2 be -1 2 2.669 1.52 1.65 2.47
MD -0.18 0.04 0.35
MAD 2.56 2.65 2.78
RMSD 4.14 4.17 4.39