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W4-11 results

Density functional: mPW1LYP

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)
1 h2 h -1 2 109.493 -0.53 -0.53
2 alh3 al h -1 1 3 213.169 -1.99 -1.76
3 alh al h -1 1 1 73.570 -1.46 -1.46
4 sih4 si h -1 1 4 324.945 -2.89 -2.22
5 bh3 b h -1 1 3 281.287 2.02 2.18
6 bh b h -1 1 1 84.995 -2.00 -2.00
7 ch2-trip c h -1 1 2 190.745 -0.28 -0.24
8 sih si h -1 1 1 73.921 0.35 0.35
9 si2h6 si h -1 2 6 535.885 -7.69 -5.76
10 ch3 c h -1 1 3 307.870 -0.14 -0.06
11 ch4 c h -1 1 4 420.420 -2.72 -2.61
12 b2h6 b h -1 2 6 607.023 -1.05 0.22
13 sih3f si h f -1 1 3 1 382.753 -6.96 -5.91
14 ph3 p h -1 1 3 242.267 0.49 0.66
15 c2h6 c h -1 2 6 713.080 -6.65 -5.50
16 propane c h -1 3 8 1007.909 -11.49 -8.78
17 ch2-sing c h -1 1 2 181.456 -2.54 -2.52
18 ch c h -1 1 1 84.221 0.28 0.28
19 h2s h s -1 2 1 183.913 -3.75 -3.72
20 hs h s -1 1 1 87.731 -0.47 -0.46
21 c2h5f c h f -1 2 5 1 721.502 -9.03 -7.35
22 ch3nh2 c n h -1 1 1 5 582.301 -3.32 -2.48
23 ch3f c f h -1 1 1 3 422.959 -4.96 -4.37
24 propene c h -1 3 6 861.578 -9.42 -7.80
25 nh3 n h -1 1 3 298.018 -0.43 -0.41
26 ethanol c o h -1 2 1 6 811.241 -11.67 -9.65
27 ch3nh c n h -1 1 1 4 474.629 1.12 1.65
28 c2h4 c h -1 2 4 564.095 -5.35 -4.82
29 methanol c o h -1 1 1 4 513.501 -7.27 -6.53
30 hcl h cl -1 1 1 107.499 -3.64 -3.64
31 nh2 n h -1 1 2 182.591 3.14 3.15
32 nh n h -1 1 1 83.096 3.84 3.84
33 ch2nh2 c n h -1 1 1 4 482.276 0.60 1.13
34 bhf2 b h f -1 1 1 2 410.973 -5.61 -4.94
35 h2o h o -1 2 1 232.974 -5.64 -5.63
36 hf h f -1 1 1 141.640 -4.84 -4.84
37 ch2ch c h -1 2 3 446.081 -2.64 -2.33
38 oh o h -1 1 1 107.208 -0.80 -0.80
39 propyne c h -1 3 4 705.605 -9.20 -8.46
40 acetaldehyde c o h -1 2 1 4 677.864 -9.19 -7.99
41 allene c h -1 3 4 704.100 -6.06 -5.39
42 sif4 si f -1 1 4 577.780 -23.96 -22.51
43 bf3 b f -1 1 3 470.973 -10.30 -9.83
44 c2h3f c f h -1 2 1 3 573.892 -7.40 -6.54
45 oxirane c o h -1 2 1 4 651.526 -11.08 -9.89
46 ch2f2 c f h -1 1 2 2 437.668 -8.07 -7.26
47 alf3 al f -1 1 3 430.967 -17.40 -16.83
48 bef2 be f -1 1 2 309.099 -2.80 -2.59
49 ch2c c h -1 2 2 359.934 -3.79 -3.65
50 n2h4 h n -1 4 2 438.281 0.32 0.87
51 ch2nh c n h -1 1 1 3 439.441 -2.47 -2.17
52 alf al f -1 1 1 163.780 -5.28 -5.28
53 acetic c o h -1 2 2 4 804.017 -14.55 -12.71
54 c2h2 c h -1 2 2 405.525 -6.41 -6.21
55 h2co h c o -1 2 1 1 374.658 -5.96 -5.69
56 h2cn h c n -1 2 1 1 343.749 1.26 1.39
57 bf b f -1 1 1 182.517 -3.94 -3.94
58 becl2 be cl -1 1 2 225.274 -3.27 -2.61
59 t-hcoh c o h -1 1 1 2 322.477 -6.03 -5.87
60 alcl3 al cl -1 1 3 312.651 -19.43 -17.44
61 c-hcoh c o h -1 1 1 2 317.647 -5.86 -5.70
62 alcl al cl -1 1 1 122.618 -6.10 -6.07
63 ketene c o h -1 2 1 2 533.462 -6.34 -5.88
64 sif si f -1 1 1 142.710 -2.62 -2.62
65 formic c o h -1 1 2 2 501.899 -10.25 -9.57
66 hcnh c n h -1 1 1 2 336.249 0.61 0.73
67 glyoxal c o h -1 2 2 2 635.101 -12.77 -11.45
68 hcof c o f h -1 1 1 1 1 403.743 -8.59 -8.16
69 nh2cl n cl h -1 1 1 2 248.059 -3.07 -2.78
70 cf4 c f -1 1 4 478.760 -16.87 -16.21
71 hccf c f h -1 2 1 1 398.472 -7.72 -7.38
72 hcn h c n -1 1 1 1 313.418 -4.28 -4.18
73 hnc h c n -1 1 1 1 298.203 -2.67 -2.59
74 cch c h -1 2 1 266.163 -6.90 -6.79
75 hco h c o -1 1 1 1 279.422 -3.30 -3.16
76 co c o -1 1 1 259.727 -8.11 -8.11
77 oxirene c o h -1 2 1 2 456.072 -10.98 -10.26
78 f2co c o f -1 1 1 2 420.636 -11.89 -11.52
79 hocn c o n h -1 1 1 1 1 410.066 -7.30 -6.91
80 hooh h o -1 2 2 269.089 -8.05 -7.81
81 t-n2h2 h n -1 2 2 296.534 -0.59 -0.47
82 hnco c o n h -1 1 1 1 1 434.737 -3.76 -3.46
83 c-n2h2 h n -1 2 2 291.135 -0.47 -0.37
84 cf2 c f -1 1 2 258.782 -7.71 -7.63
85 co2 c o -1 1 2 390.141 -9.33 -9.20
86 fccf c f -1 2 2 386.087 -9.17 -8.70
87 dioxirane c o h -1 1 2 2 410.029 -12.50 -11.88
88 cf c f -1 1 1 132.721 -1.25 -1.25
89 ssh s h -1 2 1 165.128 -4.20 -3.96
90 hocl h o cl -1 1 1 1 166.229 -7.01 -6.91
91 nccn n c -1 2 2 502.037 -6.59 -6.17
92 n2 n -1 2 228.485 -3.33 -3.33
93 n2h n h -1 2 1 224.864 3.38 3.41
94 ocs o c s -1 1 1 1 335.747 -8.49 -8.29
95 sio si o -1 1 1 193.052 -8.27 -8.27
96 clcn cl c n -1 1 1 1 285.447 -7.29 -6.89
97 hoo h o -1 1 2 175.533 -3.00 -2.94
98 hcno c o n h -1 1 1 1 1 364.971 -3.94 -3.66
99 honc c o n h -1 1 1 1 1 350.149 -6.11 -5.63
100 hno h n o -1 1 1 1 205.890 -5.01 -4.95
101 hof h o f -1 1 1 1 158.653 -6.39 -6.29
102 c-hono h n o -1 1 1 2 312.219 -7.72 -7.47
103 t-hono h n o -1 1 1 2 312.649 -7.70 -7.47
104 cs2 c s -1 1 2 280.778 -9.02 -8.69
105 hnnn h n -1 1 3 331.785 1.99 2.28
106 cs c s -1 1 1 172.218 -9.20 -9.19
107 cn c n -1 1 1 181.350 -6.07 -6.07
108 so3 s o -1 1 3 346.943 -22.50 -21.94
109 ccl2 c cl -1 1 2 177.357 -9.59 -9.34
110 bn3pi b n -1 1 1 105.815 3.45 3.45
111 so2 s o -1 1 2 260.621 -15.63 -15.43
112 no n o -1 1 1 152.745 -2.09 -2.09
113 so s o -1 1 1 126.465 -3.03 -3.03
114 n2o n o -1 2 1 270.849 -3.37 -3.21
115 c-hooo h o -1 1 3 233.089 -7.45 -7.09
116 s2 s -1 2 104.251 -3.02 -3.02
117 p4 p -1 4 290.578 -16.08 -16.01
118 cl2 cl -1 2 59.750 -5.84 -5.82
119 o2 o -1 2 120.824 -2.14 -2.14
120 f2 f -1 2 39.042 -6.31 -6.31
121 t-hooo h o -1 1 3 233.297 -8.05 -7.74
122 s2o s o -1 2 1 208.781 -14.24 -13.95
123 p2 p -1 2 117.593 -4.11 -4.10
124 clf cl f -1 1 1 62.800 -4.70 -4.70
125 no2 n o -1 1 2 227.882 -3.88 -3.79
126 clo cl o -1 1 1 65.447 -2.44 -2.43
127 s3 s -1 3 168.364 -13.46 -12.99
128 cl2o cl o -1 2 1 101.457 -9.07 -8.82
129 s4-c2v s -1 4 234.348 -21.47 -20.36
130 of o f -1 1 1 53.075 -1.59 -1.59
131 c2 c -1 2 147.023 -32.82 -32.82
132 oclo o cl -1 2 1 128.120 -9.91 -9.69
133 f2o f o -1 2 1 93.780 -7.33 -7.19
134 b2 b -1 2 67.459 -10.10 -10.10
135 fo2 f o -1 1 2 134.721 -7.41 -7.20
136 cloo cl o -1 1 2 126.385 -6.01 -5.64
137 foof f o -1 2 2 152.369 -10.61 -10.17
138 o3 o -1 3 147.428 -18.11 -18.04
139 bn b n -1 1 1 105.239 -17.61 -17.61
140 be2 be -1 2 2.669 1.06 1.29
MD -6.27 -5.90
MAD 6.61 6.28
RMSD 8.51 8.12