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W4-11 results

Density functional: RPBE

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 -3.83 -3.83 -3.54
2 alh3 al h -1 1 3 213.169 -11.68 -11.31 -6.54
3 alh al h -1 1 1 73.570 -5.27 -5.26 -2.75
4 sih4 si h -1 1 4 324.945 -15.94 -14.68 -8.33
5 bh3 b h -1 1 3 281.287 -7.57 -6.96 -4.43
6 bh b h -1 1 1 84.995 -5.08 -5.08 -3.83
7 ch2-trip c h -1 1 2 190.745 -0.55 -0.38 1.32
8 sih si h -1 1 1 73.921 -3.05 -3.05 -0.87
9 si2h6 si h -1 2 6 535.885 -26.04 -22.89 -4.67
10 ch3 c h -1 1 3 307.870 -4.47 -4.11 -1.44
11 ch4 c h -1 1 4 420.420 -9.53 -9.01 -5.43
12 b2h6 b h -1 2 6 607.023 -15.15 -11.58 -2.76
13 sih3f si h f -1 1 3 1 382.753 -19.54 -18.03 -11.38
14 ph3 p h -1 1 3 242.267 -8.04 -7.43 -2.20
15 c2h6 c h -1 2 6 713.080 -15.96 -13.14 -5.35
16 propane c h -1 3 8 1007.909 -23.48 -17.70 -5.35
17 ch2-sing c h -1 1 2 181.456 -6.51 -6.44 -4.61
18 ch c h -1 1 1 84.221 -1.14 -1.14 -0.15
19 h2s h s -1 2 1 183.913 -6.41 -6.25 -2.95
20 hs h s -1 1 1 87.731 -1.90 -1.90 -0.26
21 c2h5f c h f -1 2 5 1 721.502 -15.08 -11.28 -3.87
22 ch3nh2 c n h -1 1 1 5 582.301 -10.35 -8.19 -1.68
23 ch3f c f h -1 1 1 3 422.959 -8.30 -6.69 -3.77
24 propene c h -1 3 6 861.578 -15.84 -12.12 -0.26
25 nh3 n h -1 1 3 298.018 -4.70 -4.57 -2.09
26 ethanol c o h -1 2 1 6 811.241 -18.68 -14.19 -5.34
27 ch3nh c n h -1 1 1 4 474.629 -3.10 -1.51 4.31
28 c2h4 c h -1 2 4 564.095 -9.50 -8.03 -1.14
29 methanol c o h -1 1 1 4 513.501 -11.43 -9.42 -5.06
30 hcl h cl -1 1 1 107.499 -3.87 -3.86 -2.48
31 nh2 n h -1 1 2 182.591 0.85 0.90 2.48
32 nh n h -1 1 1 83.096 3.24 3.24 3.96
33 ch2nh2 c n h -1 1 1 4 482.276 -3.38 -1.92 4.09
34 bhf2 b h f -1 1 1 2 410.973 -10.62 -9.29 -6.60
35 h2o h o -1 2 1 232.974 -6.72 -6.69 -5.48
36 hf h f -1 1 1 141.640 -4.53 -4.53 -4.14
37 ch2ch c h -1 2 3 446.081 -2.91 -1.98 3.85
38 oh o h -1 1 1 107.208 -1.11 -1.11 -0.57
39 propyne c h -1 3 4 705.605 -9.92 -8.03 1.60
40 acetaldehyde c o h -1 2 1 4 677.864 -8.61 -5.83 2.21
41 allene c h -1 3 4 704.100 -5.53 -3.81 6.53
42 sif4 si f -1 1 4 577.780 -34.60 -32.40 -24.34
43 bf3 b f -1 1 3 470.973 -13.91 -12.73 -9.34
44 c2h3f c f h -1 2 1 3 573.892 -6.95 -4.90 1.88
45 oxirane c o h -1 2 1 4 651.526 -7.90 -4.78 2.48
46 ch2f2 c f h -1 1 2 2 437.668 -7.56 -5.36 -2.50
47 alf3 al f -1 1 3 430.967 -22.62 -21.89 -16.02
48 bef2 be f -1 1 2 309.099 -6.86 -6.59 -4.01
49 ch2c c h -1 2 2 359.934 -3.24 -2.69 2.75
50 n2h4 h n -1 4 2 438.281 -3.35 -1.91 3.40
51 ch2nh c n h -1 1 1 3 439.441 -3.02 -2.07 3.26
52 alf al f -1 1 1 163.780 -7.86 -7.85 -4.95
53 acetic c o h -1 2 2 4 804.017 -11.24 -7.49 2.49
54 c2h2 c h -1 2 2 405.525 -5.16 -4.53 -0.01
55 h2co h c o -1 2 1 1 374.658 -2.95 -2.05 1.16
56 h2cn h c n -1 2 1 1 343.749 2.90 3.45 7.77
57 bf b f -1 1 1 182.517 -4.04 -4.04 -2.48
58 becl2 be cl -1 1 2 225.274 -4.95 -4.24 5.51
59 t-hcoh c o h -1 1 1 2 322.477 -4.18 -3.73 -0.25
60 alcl3 al cl -1 1 3 312.651 -19.94 -17.76 3.39
61 c-hcoh c o h -1 1 1 2 317.647 -3.51 -2.91 0.51
62 alcl al cl -1 1 1 122.618 -6.89 -6.83 3.59
63 ketene c o h -1 2 1 2 533.462 1.60 2.77 9.47
64 sif si f -1 1 1 142.710 -4.19 -4.18 -1.55
65 formic c o h -1 1 2 2 501.899 -3.67 -1.98 2.94
66 hcnh c n h -1 1 1 2 336.249 3.88 4.29 8.65
67 glyoxal c o h -1 2 2 2 635.101 -2.21 0.73 8.72
68 hcof c o f h -1 1 1 1 1 403.743 -0.54 0.70 4.06
69 nh2cl n cl h -1 1 1 2 248.059 -1.48 -0.58 4.84
70 cf4 c f -1 1 4 478.760 -9.47 -7.44 -3.03
71 hccf c f h -1 2 1 1 398.472 -0.68 0.14 4.84
72 hcn h c n -1 1 1 1 313.418 0.39 0.72 3.80
73 hnc h c n -1 1 1 1 298.203 0.56 0.84 4.31
74 cch c h -1 2 1 266.163 -0.92 -0.56 3.40
75 hco h c o -1 1 1 1 279.422 3.25 3.65 6.07
76 co c o -1 1 1 259.727 -1.62 -1.62 0.23
77 oxirene c o h -1 2 1 2 456.072 0.23 1.69 7.98
78 f2co c o f -1 1 1 2 420.636 0.12 1.24 5.32
79 hocn c o n h -1 1 1 1 1 410.066 2.26 3.07 7.83
80 hooh h o -1 2 2 269.089 -2.18 -1.49 0.65
81 t-n2h2 h n -1 2 2 296.534 3.95 4.26 8.26
82 hnco c o n h -1 1 1 1 1 434.737 7.51 8.25 13.34
83 c-n2h2 h n -1 2 2 291.135 4.64 5.06 9.04
84 cf2 c f -1 1 2 258.782 0.85 1.13 3.58
85 co2 c o -1 1 2 390.141 5.37 5.75 9.20
86 fccf c f -1 2 2 386.087 3.19 4.21 9.09
87 dioxirane c o h -1 1 2 2 410.029 0.96 2.69 7.06
88 cf c f -1 1 1 132.721 4.15 4.16 5.46
89 ssh s h -1 2 1 165.128 -0.11 0.44 10.71
90 hocl h o cl -1 1 1 1 166.229 -1.65 -1.31 2.20
91 nccn n c -1 2 2 502.037 10.17 11.24 19.05
92 n2 n -1 2 228.485 4.26 4.26 6.12
93 n2h n h -1 2 1 224.864 10.24 10.37 13.29
94 ocs o c s -1 1 1 1 335.747 5.74 6.26 13.31
95 sio si o -1 1 1 193.052 -6.05 -6.04 -2.18
96 clcn cl c n -1 1 1 1 285.447 4.79 5.60 12.17
97 hoo h o -1 1 2 175.533 6.92 7.15 8.85
98 hcno c o n h -1 1 1 1 1 364.971 13.56 14.37 19.22
99 honc c o n h -1 1 1 1 1 350.149 5.39 6.32 11.17
100 hno h n o -1 1 1 1 205.890 4.97 5.20 7.45
101 hof h o f -1 1 1 1 158.653 2.09 2.41 3.64
102 c-hono h n o -1 1 1 2 312.219 10.97 11.77 15.71
103 t-hono h n o -1 1 1 2 312.649 11.42 11.95 15.90
104 cs2 c s -1 1 2 280.778 5.05 5.80 17.17
105 hnnn h n -1 1 3 331.785 19.94 20.64 25.91
106 cs c s -1 1 1 172.218 -0.81 -0.80 4.76
107 cn c n -1 1 1 181.350 6.44 6.44 8.93
108 so3 s o -1 1 3 346.943 -0.26 1.09 10.54
109 ccl2 c cl -1 1 2 177.357 4.10 4.75 14.81
110 bn3pi b n -1 1 1 105.815 9.33 9.34 12.41
111 so2 s o -1 1 2 260.621 0.43 0.89 7.01
112 no n o -1 1 1 152.745 8.91 8.91 10.31
113 so s o -1 1 1 126.465 5.36 5.36 8.39
114 n2o n o -1 2 1 270.849 19.99 20.48 23.99
115 c-hooo h o -1 1 3 233.089 16.82 17.88 20.64
116 s2 s -1 2 104.251 3.94 3.96 12.66
117 p4 p -1 4 290.578 -1.23 -1.03 52.65
118 cl2 cl -1 2 59.750 -0.17 -0.12 5.87
119 o2 o -1 2 120.824 12.11 12.11 13.19
120 f2 f -1 2 39.042 5.85 5.87 6.47
121 t-hooo h o -1 1 3 233.297 18.01 18.82 21.55
122 s2o s o -1 2 1 208.781 3.17 3.77 15.84
123 p2 p -1 2 117.593 -2.80 -2.78 8.90
124 clf cl f -1 1 1 62.800 1.88 1.90 3.74
125 no2 n o -1 1 2 227.882 21.87 22.17 25.32
126 clo cl o -1 1 1 65.447 7.61 7.63 10.21
127 s3 s -1 3 168.364 3.23 4.11 22.48
128 cl2o cl o -1 2 1 101.457 3.83 4.49 11.47
129 s4-c2v s -1 4 234.348 4.25 6.62 37.01
130 of o f -1 1 1 53.075 10.29 10.30 11.09
131 c2 c -1 2 147.023 -12.22 -12.22 -8.80
132 oclo o cl -1 2 1 128.120 14.70 15.17 20.51
133 f2o f o -1 2 1 93.780 13.69 14.08 15.59
134 b2 b -1 2 67.459 3.63 3.63 9.13
135 fo2 f o -1 1 2 134.721 23.13 23.66 25.41
136 cloo cl o -1 1 2 126.385 19.65 20.42 23.82
137 foof f o -1 2 2 152.369 29.81 30.82 33.33
138 o3 o -1 3 147.428 17.77 18.04 20.54
139 bn b n -1 1 1 105.239 -2.21 -2.20 0.88
140 be2 be -1 2 2.669 5.16 5.79 14.31
MD -0.86 0.01 5.45
MAD 7.44 7.07 8.29
RMSD 9.99 9.48 11.54