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W4-11 results

Density functional: PBE1KCIS

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 -1.91 -1.91 -1.87
2 alh3 al h -1 1 3 213.169 -5.59 -5.38 -4.42
3 alh al h -1 1 1 73.570 -2.86 -2.86 -2.29
4 sih4 si h -1 1 4 324.945 -5.86 -5.24 -4.28
5 bh3 b h -1 1 3 281.287 2.70 2.85 3.24
6 bh b h -1 1 1 84.995 -2.33 -2.33 -2.11
7 ch2-trip c h -1 1 2 190.745 5.55 5.59 5.86
8 sih si h -1 1 1 73.921 -1.09 -1.09 -0.65
9 si2h6 si h -1 2 6 535.885 -7.57 -5.80 -0.59
10 ch3 c h -1 1 3 307.870 6.48 6.55 6.97
11 ch4 c h -1 1 4 420.420 6.35 6.45 7.00
12 b2h6 b h -1 2 6 607.023 10.78 11.95 13.32
13 sih3f si h f -1 1 3 1 382.753 -8.55 -7.59 -6.80
14 ph3 p h -1 1 3 242.267 0.93 1.08 2.03
15 c2h6 c h -1 2 6 713.080 12.65 13.71 14.66
16 propane c h -1 3 8 1007.909 18.29 20.77 22.14
17 ch2-sing c h -1 1 2 181.456 0.31 0.32 0.62
18 ch c h -1 1 1 84.221 0.74 0.74 0.90
19 h2s h s -1 2 1 183.913 1.52 1.55 2.15
20 hs h s -1 1 1 87.731 1.78 1.78 2.08
21 c2h5f c h f -1 2 5 1 721.502 11.94 13.49 14.12
22 ch3nh2 c n h -1 1 1 5 582.301 12.84 13.60 14.40
23 ch3f c f h -1 1 1 3 422.959 5.55 6.09 6.30
24 propene c h -1 3 6 861.578 17.57 19.05 20.86
25 nh3 n h -1 1 3 298.018 6.76 6.78 7.15
26 ethanol c o h -1 2 1 6 811.241 14.02 15.88 16.69
27 ch3nh c n h -1 1 1 4 474.629 14.16 14.64 15.48
28 c2h4 c h -1 2 4 564.095 10.79 11.28 12.36
29 methanol c o h -1 1 1 4 513.501 7.99 8.68 9.10
30 hcl h cl -1 1 1 107.499 0.52 0.53 0.77
31 nh2 n h -1 1 2 182.591 6.57 6.57 6.81
32 nh n h -1 1 1 83.096 4.30 4.30 4.41
33 ch2nh2 c n h -1 1 1 4 482.276 15.21 15.70 16.56
34 bhf2 b h f -1 1 1 2 410.973 1.21 1.83 1.97
35 h2o h o -1 2 1 232.974 1.98 1.99 2.17
36 hf h f -1 1 1 141.640 -0.63 -0.63 -0.57
37 ch2ch c h -1 2 3 446.081 12.22 12.51 13.51
38 oh o h -1 1 1 107.208 2.58 2.58 2.66
39 propyne c h -1 3 4 705.605 15.81 16.49 18.28
40 acetaldehyde c o h -1 2 1 4 677.864 14.13 15.24 16.28
41 allene c h -1 3 4 704.100 19.01 19.63 21.60
42 sif4 si f -1 1 4 577.780 -17.94 -16.61 -15.53
43 bf3 b f -1 1 3 470.973 -0.06 0.37 0.84
44 c2h3f c f h -1 2 1 3 573.892 11.67 12.47 13.39
45 oxirane c o h -1 2 1 4 651.526 15.13 16.22 17.10
46 ch2f2 c f h -1 1 2 2 437.668 5.12 5.87 6.00
47 alf3 al f -1 1 3 430.967 -13.23 -12.71 -11.51
48 bef2 be f -1 1 2 309.099 -0.24 -0.05 0.35
49 ch2c c h -1 2 2 359.934 8.32 8.45 9.44
50 n2h4 h n -1 4 2 438.281 14.00 14.51 15.17
51 ch2nh c n h -1 1 1 3 439.441 10.53 10.81 11.65
52 alf al f -1 1 1 163.780 -4.29 -4.29 -3.56
53 acetic c o h -1 2 2 4 804.017 16.76 18.46 19.62
54 c2h2 c h -1 2 2 405.525 7.63 7.81 8.63
55 h2co h c o -1 2 1 1 374.658 6.48 6.73 7.19
56 h2cn h c n -1 2 1 1 343.749 11.38 11.50 12.24
57 bf b f -1 1 1 182.517 0.10 0.10 0.40
58 becl2 be cl -1 1 2 225.274 3.07 3.67 6.23
59 t-hcoh c o h -1 1 1 2 322.477 5.58 5.73 6.26
60 alcl3 al cl -1 1 3 312.651 -8.28 -6.45 1.16
61 c-hcoh c o h -1 1 1 2 317.647 5.75 5.90 6.45
62 alcl al cl -1 1 1 122.618 -2.77 -2.75 1.11
63 ketene c o h -1 2 1 2 533.462 16.29 16.71 17.88
64 sif si f -1 1 1 142.710 -2.35 -2.34 -1.74
65 formic c o h -1 1 2 2 501.899 10.41 11.04 11.64
66 hcnh c n h -1 1 1 2 336.249 12.30 12.42 13.16
67 glyoxal c o h -1 2 2 2 635.101 13.81 15.02 16.10
68 hcof c o f h -1 1 1 1 1 403.743 7.67 8.07 8.50
69 nh2cl n cl h -1 1 1 2 248.059 7.10 7.36 8.38
70 cf4 c f -1 1 4 478.760 4.21 4.81 5.40
71 hccf c f h -1 2 1 1 398.472 10.56 10.86 11.67
72 hcn h c n -1 1 1 1 313.418 5.99 6.08 6.62
73 hnc h c n -1 1 1 1 298.203 7.31 7.38 8.01
74 cch c h -1 2 1 266.163 6.53 6.63 7.38
75 hco h c o -1 1 1 1 279.422 7.77 7.89 8.27
76 co c o -1 1 1 259.727 1.35 1.35 1.68
77 oxirene c o h -1 2 1 2 456.072 12.89 13.55 14.40
78 f2co c o f -1 1 1 2 420.636 8.68 9.02 9.65
79 hocn c o n h -1 1 1 1 1 410.066 11.82 12.18 12.93
80 hooh h o -1 2 2 269.089 4.69 4.91 5.16
81 t-n2h2 h n -1 2 2 296.534 10.18 10.29 10.91
82 hnco c o n h -1 1 1 1 1 434.737 16.37 16.64 17.50
83 c-n2h2 h n -1 2 2 291.135 10.33 10.42 11.06
84 cf2 c f -1 1 2 258.782 3.41 3.48 3.89
85 co2 c o -1 1 2 390.141 10.56 10.68 11.30
86 fccf c f -1 2 2 386.087 12.95 13.39 14.19
87 dioxirane c o h -1 1 2 2 410.029 8.58 9.15 9.66
88 cf c f -1 1 1 132.721 3.99 4.00 4.22
89 ssh s h -1 2 1 165.128 5.67 5.89 8.71
90 hocl h o cl -1 1 1 1 166.229 2.63 2.72 3.40
91 nccn n c -1 2 2 502.037 16.07 16.46 18.08
92 n2 n -1 2 228.485 4.29 4.29 4.61
93 n2h n h -1 2 1 224.864 12.08 12.11 12.60
94 ocs o c s -1 1 1 1 335.747 10.42 10.60 12.30
95 sio si o -1 1 1 193.052 -5.22 -5.22 -4.30
96 clcn cl c n -1 1 1 1 285.447 9.31 9.67 11.12
97 hoo h o -1 1 2 175.533 8.13 8.19 8.45
98 hcno c o n h -1 1 1 1 1 364.971 17.82 18.08 18.93
99 honc c o n h -1 1 1 1 1 350.149 12.40 12.83 13.58
100 hno h n o -1 1 1 1 205.890 5.92 5.97 6.33
101 hof h o f -1 1 1 1 158.653 2.24 2.33 2.49
102 c-hono h n o -1 1 1 2 312.219 11.90 12.13 12.73
103 t-hono h n o -1 1 1 2 312.649 11.77 11.98 12.59
104 cs2 c s -1 1 2 280.778 9.54 9.85 13.33
105 hnnn h n -1 1 3 331.785 20.81 21.08 21.96
106 cs c s -1 1 1 172.218 0.48 0.48 1.80
107 cn c n -1 1 1 181.350 3.75 3.75 4.21
108 so3 s o -1 1 3 346.943 3.95 4.47 6.33
109 ccl2 c cl -1 1 2 177.357 6.36 6.59 9.39
110 bn3pi b n -1 1 1 105.815 9.22 9.22 9.85
111 so2 s o -1 1 2 260.621 1.05 1.23 2.47
112 no n o -1 1 1 152.745 6.83 6.83 7.07
113 so s o -1 1 1 126.465 4.63 4.64 5.28
114 n2o n o -1 2 1 270.849 16.41 16.56 17.16
115 c-hooo h o -1 1 3 233.089 11.23 11.56 11.92
116 s2 s -1 2 104.251 5.73 5.73 8.29
117 p4 p -1 4 290.578 10.70 10.77 29.06
118 cl2 cl -1 2 59.750 1.19 1.21 2.82
119 o2 o -1 2 120.824 8.97 8.97 9.15
120 f2 f -1 2 39.042 -1.21 -1.21 -1.12
121 t-hooo h o -1 1 3 233.297 10.74 11.03 11.41
122 s2o s o -1 2 1 208.781 3.31 3.58 6.93
123 p2 p -1 2 117.593 -1.66 -1.65 2.10
124 clf cl f -1 1 1 62.800 0.51 0.51 0.87
125 no2 n o -1 1 2 227.882 16.34 16.42 16.97
126 clo cl o -1 1 1 65.447 5.27 5.27 5.80
127 s3 s -1 3 168.364 4.42 4.85 10.80
128 cl2o cl o -1 2 1 101.457 2.61 2.84 4.83
129 s4-c2v s -1 4 234.348 4.68 5.70 16.59
130 of o f -1 1 1 53.075 4.60 4.61 4.74
131 c2 c -1 2 147.023 -18.34 -18.34 -17.66
132 oclo o cl -1 2 1 128.120 9.84 10.04 11.06
133 f2o f o -1 2 1 93.780 3.84 3.96 4.17
134 b2 b -1 2 67.459 2.12 2.12 3.48
135 fo2 f o -1 1 2 134.721 8.16 8.36 8.58
136 cloo cl o -1 1 2 126.385 8.53 8.87 9.57
137 foof f o -1 2 2 152.369 9.07 9.46 9.74
138 o3 o -1 3 147.428 2.91 2.98 3.41
139 bn b n -1 1 1 105.239 -8.46 -8.46 -7.83
140 be2 be -1 2 2.669 4.64 4.85 7.77
MD 6.02 6.36 7.52
MAD 7.74 7.98 8.76
RMSD 9.27 9.58 10.55