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W4-11 results

Density functional: rPW86PBE

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 -4.72 -4.72 -4.66
2 alh3 al h -1 1 3 213.169 -10.83 -10.66 -10.15
3 alh al h -1 1 1 73.570 -4.49 -4.49 -4.20
4 sih4 si h -1 1 4 324.945 -14.63 -14.27 -13.52
5 bh3 b h -1 1 3 281.287 -4.21 -4.13 -3.70
6 bh b h -1 1 1 84.995 -4.00 -4.00 -3.82
7 ch2-trip c h -1 1 2 190.745 0.47 0.49 0.78
8 sih si h -1 1 1 73.921 -2.43 -2.43 -2.16
9 si2h6 si h -1 2 6 535.885 -23.85 -22.73 -20.64
10 ch3 c h -1 1 3 307.870 -1.90 -1.86 -1.38
11 ch4 c h -1 1 4 420.420 -6.84 -6.78 -6.12
12 b2h6 b h -1 2 6 607.023 -8.43 -7.71 -6.26
13 sih3f si h f -1 1 3 1 382.753 -14.94 -14.34 -13.77
14 ph3 p h -1 1 3 242.267 -6.77 -6.69 -5.93
15 c2h6 c h -1 2 6 713.080 -10.13 -9.43 -8.09
16 propane c h -1 3 8 1007.909 -14.27 -12.54 -10.51
17 ch2-sing c h -1 1 2 181.456 -4.21 -4.20 -3.90
18 ch c h -1 1 1 84.221 0.53 0.53 0.68
19 h2s h s -1 2 1 183.913 -6.87 -6.85 -6.37
20 hs h s -1 1 1 87.731 -1.87 -1.87 -1.64
21 c2h5f c h f -1 2 5 1 721.502 -7.39 -6.36 -5.24
22 ch3nh2 c n h -1 1 1 5 582.301 -2.28 -1.79 -0.64
23 ch3f c f h -1 1 1 3 422.959 -3.97 -3.67 -3.18
24 propene c h -1 3 6 861.578 -5.90 -4.84 -2.90
25 nh3 n h -1 1 3 298.018 0.03 0.05 0.49
26 ethanol c o h -1 2 1 6 811.241 -9.76 -8.51 -7.12
27 ch3nh c n h -1 1 1 4 474.629 4.79 5.08 6.12
28 c2h4 c h -1 2 4 564.095 -2.84 -2.51 -1.39
29 methanol c o h -1 1 1 4 513.501 -5.93 -5.53 -4.77
30 hcl h cl -1 1 1 107.499 -4.64 -4.64 -4.44
31 nh2 n h -1 1 2 182.591 5.40 5.40 5.67
32 nh n h -1 1 1 83.096 6.24 6.24 6.36
33 ch2nh2 c n h -1 1 1 4 482.276 4.90 5.22 6.25
34 bhf2 b h f -1 1 1 2 410.973 -2.54 -2.21 -1.91
35 h2o h o -1 2 1 232.974 -4.83 -4.82 -4.61
36 hf h f -1 1 1 141.640 -4.29 -4.29 -4.22
37 ch2ch c h -1 2 3 446.081 3.21 3.41 4.33
38 oh o h -1 1 1 107.208 0.75 0.75 0.84
39 propyne c h -1 3 4 705.605 0.66 1.17 2.75
40 acetaldehyde c o h -1 2 1 4 677.864 0.26 1.02 2.25
41 allene c h -1 3 4 704.100 4.88 5.40 7.04
42 sif4 si f -1 1 4 577.780 -21.49 -20.73 -20.02
43 bf3 b f -1 1 3 470.973 -3.76 -3.52 -3.04
44 c2h3f c f h -1 2 1 3 573.892 1.13 1.66 2.66
45 oxirane c o h -1 2 1 4 651.526 -0.68 -0.02 1.15
46 ch2f2 c f h -1 1 2 2 437.668 -2.14 -1.73 -1.26
47 alf3 al f -1 1 3 430.967 -12.16 -11.81 -11.31
48 bef2 be f -1 1 2 309.099 3.76 3.88 4.18
49 ch2c c h -1 2 2 359.934 2.88 2.94 3.79
50 n2h4 h n -1 4 2 438.281 6.76 7.06 8.02
51 ch2nh c n h -1 1 1 3 439.441 5.47 5.64 6.54
52 alf al f -1 1 1 163.780 -2.88 -2.87 -2.58
53 acetic c o h -1 2 2 4 804.017 0.49 1.68 3.09
54 c2h2 c h -1 2 2 405.525 2.33 2.45 3.14
55 h2co h c o -1 2 1 1 374.658 2.65 2.78 3.31
56 h2cn h c n -1 2 1 1 343.749 11.35 11.41 12.13
57 bf b f -1 1 1 182.517 -0.24 -0.24 -0.04
58 becl2 be cl -1 1 2 225.274 -0.51 -0.17 0.88
59 t-hcoh c o h -1 1 1 2 322.477 0.54 0.64 1.19
60 alcl3 al cl -1 1 3 312.651 -18.18 -17.14 -15.21
61 c-hcoh c o h -1 1 1 2 317.647 1.05 1.14 1.71
62 alcl al cl -1 1 1 122.618 -5.20 -5.19 -4.35
63 ketene c o h -1 2 1 2 533.462 10.90 11.23 12.21
64 sif si f -1 1 1 142.710 0.05 0.05 0.35
65 formic c o h -1 1 2 2 501.899 4.52 4.88 5.64
66 hcnh c n h -1 1 1 2 336.249 12.26 12.35 13.03
67 glyoxal c o h -1 2 2 2 635.101 9.79 10.57 11.72
68 hcof c o f h -1 1 1 1 1 403.743 6.23 6.45 6.97
69 nh2cl n cl h -1 1 1 2 248.059 3.23 3.37 4.21
70 cf4 c f -1 1 4 478.760 -2.66 -2.34 -1.56
71 hccf c f h -1 2 1 1 398.472 7.83 8.02 8.70
72 hcn h c n -1 1 1 1 313.418 9.66 9.71 10.17
73 hnc h c n -1 1 1 1 298.203 9.10 9.14 9.67
74 cch c h -1 2 1 266.163 5.13 5.18 5.75
75 hco h c o -1 1 1 1 279.422 8.52 8.58 8.95
76 co c o -1 1 1 259.727 3.50 3.50 3.75
77 oxirene c o h -1 2 1 2 456.072 8.46 8.86 9.71
78 f2co c o f -1 1 1 2 420.636 7.62 7.81 8.46
79 hocn c o n h -1 1 1 1 1 410.066 13.67 13.89 14.60
80 hooh h o -1 2 2 269.089 2.56 2.68 3.06
81 t-n2h2 h n -1 2 2 296.534 13.92 14.00 14.65
82 hnco c o n h -1 1 1 1 1 434.737 19.02 19.22 19.97
83 c-n2h2 h n -1 2 2 291.135 14.48 14.53 15.21
84 cf2 c f -1 1 2 258.782 4.65 4.69 5.07
85 co2 c o -1 1 2 390.141 13.58 13.64 14.15
86 fccf c f -1 2 2 386.087 13.08 13.35 14.01
87 dioxirane c o h -1 1 2 2 410.029 7.33 7.64 8.34
88 cf c f -1 1 1 132.721 6.68 6.68 6.87
89 ssh s h -1 2 1 165.128 0.22 0.34 1.44
90 hocl h o cl -1 1 1 1 166.229 0.80 0.85 1.36
91 nccn n c -1 2 2 502.037 29.37 29.64 30.82
92 n2 n -1 2 228.485 14.99 14.99 15.25
93 n2h n h -1 2 1 224.864 20.38 20.39 20.86
94 ocs o c s -1 1 1 1 335.747 11.53 11.62 12.55
95 sio si o -1 1 1 193.052 0.07 0.07 0.48
96 clcn cl c n -1 1 1 1 285.447 13.60 13.79 14.68
97 hoo h o -1 1 2 175.533 10.82 10.85 11.14
98 hcno c o n h -1 1 1 1 1 364.971 24.90 25.08 25.83
99 honc c o n h -1 1 1 1 1 350.149 15.55 15.81 16.55
100 hno h n o -1 1 1 1 205.890 11.70 11.73 12.10
101 hof h o f -1 1 1 1 158.653 5.55 5.60 5.82
102 c-hono h n o -1 1 1 2 312.219 19.82 19.95 20.61
103 t-hono h n o -1 1 1 2 312.649 20.38 20.54 21.15
104 cs2 c s -1 1 2 280.778 8.52 8.68 10.21
105 hnnn h n -1 1 3 331.785 35.36 35.53 36.39
106 cs c s -1 1 1 172.218 1.64 1.64 2.23
107 cn c n -1 1 1 181.350 14.26 14.26 14.59
108 so3 s o -1 1 3 346.943 6.53 6.81 8.04
109 ccl2 c cl -1 1 2 177.357 5.21 5.33 6.68
110 bn3pi b n -1 1 1 105.815 16.69 16.69 17.06
111 so2 s o -1 1 2 260.621 6.01 6.11 6.86
112 no n o -1 1 1 152.745 15.54 15.54 15.74
113 so s o -1 1 1 126.465 8.04 8.04 8.40
114 n2o n o -1 2 1 270.849 32.02 32.10 32.65
115 c-hooo h o -1 1 3 233.089 23.49 23.66 24.16
116 s2 s -1 2 104.251 4.55 4.55 5.36
117 p4 p -1 4 290.578 1.75 1.79 6.76
118 cl2 cl -1 2 59.750 -0.39 -0.38 0.26
119 o2 o -1 2 120.824 14.16 14.16 14.32
120 f2 f -1 2 39.042 7.81 7.81 7.91
121 t-hooo h o -1 1 3 233.297 24.85 25.05 25.50
122 s2o s o -1 2 1 208.781 6.42 6.56 7.88
123 p2 p -1 2 117.593 1.18 1.19 2.18
124 clf cl f -1 1 1 62.800 3.35 3.35 3.60
125 no2 n o -1 1 2 227.882 30.33 30.37 30.87
126 clo cl o -1 1 1 65.447 9.83 9.83 10.15
127 s3 s -1 3 168.364 4.13 4.35 6.40
128 cl2o cl o -1 2 1 101.457 7.33 7.45 8.51
129 s4-c2v s -1 4 234.348 6.21 6.75 10.65
130 of o f -1 1 1 53.075 12.93 12.93 13.06
131 c2 c -1 2 147.023 -7.33 -7.33 -6.91
132 oclo o cl -1 2 1 128.120 18.43 18.53 19.22
133 f2o f o -1 2 1 93.780 18.09 18.16 18.42
134 b2 b -1 2 67.459 5.27 5.27 5.83
135 fo2 f o -1 1 2 134.721 28.82 28.92 29.21
136 cloo cl o -1 1 2 126.385 24.30 24.49 25.03
137 foof f o -1 2 2 152.369 37.44 37.69 38.10
138 o3 o -1 3 147.428 23.17 23.21 23.62
139 bn b n -1 1 1 105.239 5.56 5.56 5.93
140 be2 be -1 2 2.669 6.25 6.36 7.48
MD 4.89 5.10 5.84
MAD 8.85 8.85 9.17
RMSD 11.89 11.88 12.15