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W4-11 results

Density functional: MPW1KCIS

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 -1.58 -1.58 -1.50
2 alh3 al h -1 1 3 213.169 -6.09 -5.81 -3.90
3 alh al h -1 1 1 73.570 -2.84 -2.83 -1.78
4 sih4 si h -1 1 4 324.945 -6.90 -6.11 -3.93
5 bh3 b h -1 1 3 281.287 1.57 1.76 2.62
6 bh b h -1 1 1 84.995 -2.49 -2.49 -2.07
7 ch2-trip c h -1 1 2 190.745 5.00 5.05 5.59
8 sih si h -1 1 1 73.921 -1.09 -1.08 -0.24
9 si2h6 si h -1 2 6 535.885 -9.98 -7.69 1.90
10 ch3 c h -1 1 3 307.870 5.41 5.51 6.36
11 ch4 c h -1 1 4 420.420 4.89 5.01 6.14
12 b2h6 b h -1 2 6 607.023 7.31 8.81 12.04
13 sih3f si h f -1 1 3 1 382.753 -9.07 -7.84 -5.78
14 ph3 p h -1 1 3 242.267 0.58 0.77 2.68
15 c2h6 c h -1 2 6 713.080 9.31 10.66 13.08
16 propane c h -1 3 8 1007.909 12.90 16.09 19.93
17 ch2-sing c h -1 1 2 181.456 -0.14 -0.13 0.45
18 ch c h -1 1 1 84.221 0.66 0.66 0.97
19 h2s h s -1 2 1 183.913 1.22 1.26 2.42
20 hs h s -1 1 1 87.731 1.72 1.72 2.30
21 c2h5f c h f -1 2 5 1 721.502 9.34 11.32 13.41
22 ch3nh2 c n h -1 1 1 5 582.301 10.88 11.87 13.84
23 ch3f c f h -1 1 1 3 422.959 4.92 5.62 6.37
24 propene c h -1 3 6 861.578 13.70 15.62 19.73
25 nh3 n h -1 1 3 298.018 6.51 6.54 7.28
26 ethanol c o h -1 2 1 6 811.241 11.02 13.41 15.97
27 ch3nh c n h -1 1 1 4 474.629 12.72 13.33 15.22
28 c2h4 c h -1 2 4 564.095 8.85 9.48 11.82
29 methanol c o h -1 1 1 4 513.501 7.03 7.90 9.15
30 hcl h cl -1 1 1 107.499 0.36 0.36 0.83
31 nh2 n h -1 1 2 182.591 6.62 6.63 7.10
32 nh n h -1 1 1 83.096 4.50 4.50 4.71
33 ch2nh2 c n h -1 1 1 4 482.276 13.88 14.51 16.44
34 bhf2 b h f -1 1 1 2 410.973 1.30 2.09 2.75
35 h2o h o -1 2 1 232.974 2.52 2.52 2.88
36 hf h f -1 1 1 141.640 0.09 0.09 0.20
37 ch2ch c h -1 2 3 446.081 10.92 11.29 13.35
38 oh o h -1 1 1 107.208 2.99 2.99 3.15
39 propyne c h -1 3 4 705.605 13.35 14.23 17.87
40 acetaldehyde c o h -1 2 1 4 677.864 12.82 14.23 16.83
41 allene c h -1 3 4 704.100 16.92 17.71 21.64
42 sif4 si f -1 1 4 577.780 -17.35 -15.64 -12.89
43 bf3 b f -1 1 3 470.973 0.34 0.89 2.04
44 c2h3f c f h -1 2 1 3 573.892 10.62 11.64 13.84
45 oxirane c o h -1 2 1 4 651.526 13.41 14.81 17.13
46 ch2f2 c f h -1 1 2 2 437.668 5.10 6.06 6.78
47 alf3 al f -1 1 3 430.967 -11.69 -11.02 -8.56
48 bef2 be f -1 1 2 309.099 1.00 1.25 2.11
49 ch2c c h -1 2 2 359.934 7.64 7.80 9.77
50 n2h4 h n -1 4 2 438.281 13.51 14.16 15.73
51 ch2nh c n h -1 1 1 3 439.441 10.14 10.49 12.27
52 alf al f -1 1 1 163.780 -3.57 -3.56 -2.22
53 acetic c o h -1 2 2 4 804.017 15.60 17.77 20.87
54 c2h2 c h -1 2 2 405.525 7.00 7.24 8.89
55 h2co h c o -1 2 1 1 374.658 7.11 7.43 8.47
56 h2cn h c n -1 2 1 1 343.749 11.42 11.57 13.07
57 bf b f -1 1 1 182.517 0.56 0.56 1.12
58 becl2 be cl -1 1 2 225.274 1.97 2.73 7.44
59 t-hcoh c o h -1 1 1 2 322.477 5.99 6.19 7.31
60 alcl3 al cl -1 1 3 312.651 -10.14 -7.81 5.40
61 c-hcoh c o h -1 1 1 2 317.647 6.27 6.47 7.61
62 alcl al cl -1 1 1 122.618 -3.07 -3.04 3.60
63 ketene c o h -1 2 1 2 533.462 16.55 17.09 19.52
64 sif si f -1 1 1 142.710 -1.43 -1.42 -0.30
65 formic c o h -1 1 2 2 501.899 11.37 12.17 13.69
66 hcnh c n h -1 1 1 2 336.249 12.70 12.85 14.33
67 glyoxal c o h -1 2 2 2 635.101 14.66 16.21 18.90
68 hcof c o f h -1 1 1 1 1 403.743 9.06 9.57 10.65
69 nh2cl n cl h -1 1 1 2 248.059 7.20 7.54 9.61
70 cf4 c f -1 1 4 478.760 4.61 5.38 6.88
71 hccf c f h -1 2 1 1 398.472 10.85 11.25 12.95
72 hcn h c n -1 1 1 1 313.418 6.84 6.96 8.03
73 hnc h c n -1 1 1 1 298.203 7.83 7.93 9.15
74 cch c h -1 2 1 266.163 6.55 6.68 8.15
75 hco h c o -1 1 1 1 279.422 9.03 9.18 9.98
76 co c o -1 1 1 259.727 2.58 2.58 3.22
77 oxirene c o h -1 2 1 2 456.072 13.35 14.20 16.20
78 f2co c o f -1 1 1 2 420.636 10.39 10.83 12.24
79 hocn c o n h -1 1 1 1 1 410.066 13.20 13.66 15.27
80 hooh h o -1 2 2 269.089 6.90 7.18 7.81
81 t-n2h2 h n -1 2 2 296.534 11.33 11.48 12.73
82 hnco c o n h -1 1 1 1 1 434.737 18.05 18.41 20.19
83 c-n2h2 h n -1 2 2 291.135 11.61 11.73 13.03
84 cf2 c f -1 1 2 258.782 4.92 5.02 5.86
85 co2 c o -1 1 2 390.141 12.95 13.10 14.35
86 fccf c f -1 2 2 386.087 14.18 14.74 16.48
87 dioxirane c o h -1 1 2 2 410.029 10.55 11.28 12.62
88 cf c f -1 1 1 132.721 5.12 5.12 5.56
89 ssh s h -1 2 1 165.128 5.97 6.25 11.44
90 hocl h o cl -1 1 1 1 166.229 3.94 4.06 5.41
91 nccn n c -1 2 2 502.037 18.18 18.69 21.86
92 n2 n -1 2 228.485 5.97 5.97 6.60
93 n2h n h -1 2 1 224.864 13.71 13.74 14.70
94 ocs o c s -1 1 1 1 335.747 12.33 12.57 15.77
95 sio si o -1 1 1 193.052 -2.94 -2.94 -1.23
96 clcn cl c n -1 1 1 1 285.447 10.26 10.73 13.56
97 hoo h o -1 1 2 175.533 10.73 10.80 11.34
98 hcno c o n h -1 1 1 1 1 364.971 20.76 21.09 22.85
99 honc c o n h -1 1 1 1 1 350.149 14.15 14.71 16.35
100 hno h n o -1 1 1 1 205.890 8.29 8.36 9.08
101 hof h o f -1 1 1 1 158.653 5.08 5.19 5.56
102 c-hono h n o -1 1 1 2 312.219 15.66 15.97 17.26
103 t-hono h n o -1 1 1 2 312.649 15.73 16.00 17.28
104 cs2 c s -1 1 2 280.778 10.97 11.36 17.46
105 hnnn h n -1 1 3 331.785 24.09 24.44 26.25
106 cs c s -1 1 1 172.218 1.61 1.61 4.06
107 cn c n -1 1 1 181.350 5.98 5.98 6.87
108 so3 s o -1 1 3 346.943 7.96 8.62 12.40
109 ccl2 c cl -1 1 2 177.357 6.88 7.17 12.25
110 bn3pi b n -1 1 1 105.815 10.62 10.62 11.81
111 so2 s o -1 1 2 260.621 4.80 5.03 7.47
112 no n o -1 1 1 152.745 9.19 9.19 9.65
113 so s o -1 1 1 126.465 6.77 6.78 7.99
114 n2o n o -1 2 1 270.849 20.62 20.82 22.05
115 c-hooo h o -1 1 3 233.089 17.04 17.45 18.34
116 s2 s -1 2 104.251 6.61 6.62 11.21
117 p4 p -1 4 290.578 10.06 10.14 42.10
118 cl2 cl -1 2 59.750 1.61 1.62 4.56
119 o2 o -1 2 120.824 11.83 11.83 12.18
120 f2 f -1 2 39.042 2.37 2.37 2.56
121 t-hooo h o -1 1 3 233.297 17.06 17.43 18.32
122 s2o s o -1 2 1 208.781 6.60 6.94 13.06
123 p2 p -1 2 117.593 -0.03 -0.02 6.61
124 clf cl f -1 1 1 62.800 2.25 2.26 2.95
125 no2 n o -1 1 2 227.882 21.24 21.34 22.43
126 clo cl o -1 1 1 65.447 7.38 7.38 8.38
127 s3 s -1 3 168.364 6.79 7.34 17.78
128 cl2o cl o -1 2 1 101.457 5.03 5.32 8.92
129 s4-c2v s -1 4 234.348 8.26 9.56 28.26
130 of o f -1 1 1 53.075 7.73 7.73 7.98
131 c2 c -1 2 147.023 -14.97 -14.97 -13.67
132 oclo o cl -1 2 1 128.120 14.31 14.56 16.61
133 f2o f o -1 2 1 93.780 9.31 9.47 9.94
134 b2 b -1 2 67.459 3.52 3.52 6.03
135 fo2 f o -1 1 2 134.721 15.41 15.66 16.20
136 cloo cl o -1 1 2 126.385 14.07 14.51 15.95
137 foof f o -1 2 2 152.369 18.97 19.48 20.24
138 o3 o -1 3 147.428 10.91 11.00 11.86
139 bn b n -1 1 1 105.239 -4.66 -4.66 -3.47
140 be2 be -1 2 2.669 4.93 5.19 10.36
MD 6.97 7.40 9.69
MAD 8.54 8.84 10.57
RMSD 10.05 10.40 12.57