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W4-11 results

Density functional: TPSS

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 3.56 3.56 3.63
2 alh3 al h -1 1 3 213.169 7.39 7.62 8.25
3 alh al h -1 1 1 73.570 0.54 0.54 0.91
4 sih4 si h -1 1 4 324.945 9.33 9.81 10.72
5 bh3 b h -1 1 3 281.287 7.27 7.38 7.90
6 bh b h -1 1 1 84.995 -0.55 -0.55 -0.32
7 ch2-trip c h -1 1 2 190.745 8.12 8.14 8.50
8 sih si h -1 1 1 73.921 2.57 2.58 2.92
9 si2h6 si h -1 2 6 535.885 13.64 15.07 17.73
10 ch3 c h -1 1 3 307.870 6.41 6.46 7.04
11 ch4 c h -1 1 4 420.420 4.88 4.95 5.75
12 b2h6 b h -1 2 6 607.023 15.11 16.04 17.80
13 sih3f si h f -1 1 3 1 382.753 4.02 4.82 5.49
14 ph3 p h -1 1 3 242.267 7.04 7.15 8.10
15 c2h6 c h -1 2 6 713.080 5.99 6.90 8.48
16 propane c h -1 3 8 1007.909 6.01 8.25 10.63
17 ch2-sing c h -1 1 2 181.456 -0.08 -0.07 0.30
18 ch c h -1 1 1 84.221 3.10 3.10 3.29
19 h2s h s -1 2 1 183.913 1.26 1.28 1.87
20 hs h s -1 1 1 87.731 1.75 1.75 2.03
21 c2h5f c h f -1 2 5 1 721.502 5.47 6.81 8.11
22 ch3nh2 c n h -1 1 1 5 582.301 5.22 5.86 7.23
23 ch3f c f h -1 1 1 3 422.959 4.87 5.25 5.84
24 propene c h -1 3 6 861.578 5.39 6.76 9.09
25 nh3 n h -1 1 3 298.018 1.82 1.83 2.38
26 ethanol c o h -1 2 1 6 811.241 1.20 2.81 4.44
27 ch3nh c n h -1 1 1 4 474.629 9.76 10.14 11.39
28 c2h4 c h -1 2 4 564.095 4.36 4.78 6.14
29 methanol c o h -1 1 1 4 513.501 0.98 1.49 2.40
30 hcl h cl -1 1 1 107.499 -0.71 -0.70 -0.46
31 nh2 n h -1 1 2 182.591 5.26 5.27 5.61
32 nh n h -1 1 1 83.096 7.10 7.10 7.24
33 ch2nh2 c n h -1 1 1 4 482.276 8.12 8.54 9.77
34 bhf2 b h f -1 1 1 2 410.973 -0.91 -0.48 -0.12
35 h2o h o -1 2 1 232.974 -4.77 -4.77 -4.51
36 hf h f -1 1 1 141.640 -2.96 -2.96 -2.87
37 ch2ch c h -1 2 3 446.081 6.81 7.06 8.20
38 oh o h -1 1 1 107.208 -0.69 -0.69 -0.58
39 propyne c h -1 3 4 705.605 2.79 3.45 5.38
40 acetaldehyde c o h -1 2 1 4 677.864 2.95 3.93 5.40
41 allene c h -1 3 4 704.100 7.00 7.66 9.68
42 sif4 si f -1 1 4 577.780 -17.27 -16.29 -15.41
43 bf3 b f -1 1 3 470.973 -6.88 -6.58 -5.99
44 c2h3f c f h -1 2 1 3 573.892 4.87 5.55 6.76
45 oxirane c o h -1 2 1 4 651.526 6.46 7.31 8.73
46 ch2f2 c f h -1 1 2 2 437.668 3.75 4.27 4.83
47 alf3 al f -1 1 3 430.967 -11.74 -11.26 -10.65
48 bef2 be f -1 1 2 309.099 -2.32 -2.15 -1.79
49 ch2c c h -1 2 2 359.934 1.57 1.65 2.71
50 n2h4 h n -1 4 2 438.281 5.18 5.59 6.73
51 ch2nh c n h -1 1 1 3 439.441 4.85 5.07 6.16
52 alf al f -1 1 1 163.780 -4.84 -4.84 -4.45
53 acetic c o h -1 2 2 4 804.017 -1.90 -0.37 1.31
54 c2h2 c h -1 2 2 405.525 0.05 0.20 1.06
55 h2co h c o -1 2 1 1 374.658 1.54 1.72 2.37
56 h2cn h c n -1 2 1 1 343.749 7.84 7.92 8.80
57 bf b f -1 1 1 182.517 -3.49 -3.49 -3.23
58 becl2 be cl -1 1 2 225.274 0.10 0.55 1.91
59 t-hcoh c o h -1 1 1 2 322.477 -0.33 -0.20 0.47
60 alcl3 al cl -1 1 3 312.651 -8.72 -7.37 -4.83
61 c-hcoh c o h -1 1 1 2 317.647 0.09 0.19 0.89
62 alcl al cl -1 1 1 122.618 -3.89 -3.88 -2.75
63 ketene c o h -1 2 1 2 533.462 4.42 4.83 6.06
64 sif si f -1 1 1 142.710 -0.28 -0.28 0.10
65 formic c o h -1 1 2 2 501.899 -1.88 -1.41 -0.49
66 hcnh c n h -1 1 1 2 336.249 7.57 7.69 8.53
67 glyoxal c o h -1 2 2 2 635.101 -0.54 0.46 1.86
68 hcof c o f h -1 1 1 1 1 403.743 1.52 1.80 2.44
69 nh2cl n cl h -1 1 1 2 248.059 3.79 3.97 5.02
70 cf4 c f -1 1 4 478.760 -2.92 -2.50 -1.55
71 hccf c f h -1 2 1 1 398.472 1.91 2.15 3.00
72 hcn h c n -1 1 1 1 313.418 0.50 0.56 1.14
73 hnc h c n -1 1 1 1 298.203 0.44 0.49 1.15
74 cch c h -1 2 1 266.163 -0.02 0.06 0.77
75 hco h c o -1 1 1 1 279.422 3.45 3.54 3.99
76 co c o -1 1 1 259.727 -5.40 -5.40 -5.09
77 oxirene c o h -1 2 1 2 456.072 4.49 4.99 6.04
78 f2co c o f -1 1 1 2 420.636 -0.10 0.14 0.94
79 hocn c o n h -1 1 1 1 1 410.066 -0.62 -0.33 0.54
80 hooh h o -1 2 2 269.089 -1.03 -0.88 -0.42
81 t-n2h2 h n -1 2 2 296.534 5.40 5.50 6.29
82 hnco c o n h -1 1 1 1 1 434.737 4.63 4.89 5.82
83 c-n2h2 h n -1 2 2 291.135 5.84 5.91 6.75
84 cf2 c f -1 1 2 258.782 2.56 2.61 3.08
85 co2 c o -1 1 2 390.141 -0.87 -0.79 -0.14
86 fccf c f -1 2 2 386.087 3.24 3.57 4.41
87 dioxirane c o h -1 1 2 2 410.029 6.48 6.87 7.72
88 cf c f -1 1 1 132.721 4.75 4.75 4.99
89 ssh s h -1 2 1 165.128 5.00 5.16 6.58
90 hocl h o cl -1 1 1 1 166.229 -0.00 0.06 0.70
91 nccn n c -1 2 2 502.037 3.39 3.74 5.22
92 n2 n -1 2 228.485 -0.66 -0.66 -0.33
93 n2h n h -1 2 1 224.864 8.44 8.46 9.04
94 ocs o c s -1 1 1 1 335.747 2.80 2.93 4.12
95 sio si o -1 1 1 193.052 -5.71 -5.71 -5.18
96 clcn cl c n -1 1 1 1 285.447 1.81 2.06 3.19
97 hoo h o -1 1 2 175.533 4.97 5.01 5.36
98 hcno c o n h -1 1 1 1 1 364.971 10.06 10.28 11.22
99 honc c o n h -1 1 1 1 1 350.149 2.63 2.97 3.87
100 hno h n o -1 1 1 1 205.890 2.47 2.51 2.96
101 hof h o f -1 1 1 1 158.653 3.38 3.44 3.70
102 c-hono h n o -1 1 1 2 312.219 5.57 5.74 6.55
103 t-hono h n o -1 1 1 2 312.649 5.92 6.13 6.87
104 cs2 c s -1 1 2 280.778 5.12 5.32 7.32
105 hnnn h n -1 1 3 331.785 15.25 15.48 16.53
106 cs c s -1 1 1 172.218 -2.46 -2.45 -1.69
107 cn c n -1 1 1 181.350 1.87 1.87 2.29
108 so3 s o -1 1 3 346.943 -3.68 -3.33 -1.77
109 ccl2 c cl -1 1 2 177.357 3.78 3.93 5.68
110 bn3pi b n -1 1 1 105.815 6.89 6.89 7.37
111 so2 s o -1 1 2 260.621 -2.58 -2.46 -1.49
112 no n o -1 1 1 152.745 3.52 3.52 3.77
113 so s o -1 1 1 126.465 3.67 3.67 4.13
114 n2o n o -1 2 1 270.849 11.49 11.60 12.29
115 c-hooo h o -1 1 3 233.089 11.77 12.00 12.60
116 s2 s -1 2 104.251 4.84 4.84 5.91
117 p4 p -1 4 290.578 8.05 8.09 14.69
118 cl2 cl -1 2 59.750 1.50 1.51 2.34
119 o2 o -1 2 120.824 5.68 5.68 5.88
120 f2 f -1 2 39.042 6.82 6.82 6.95
121 t-hooo h o -1 1 3 233.297 12.47 12.73 13.27
122 s2o s o -1 2 1 208.781 2.12 2.30 4.02
123 p2 p -1 2 117.593 -1.07 -1.07 0.25
124 clf cl f -1 1 1 62.800 3.79 3.79 4.10
125 no2 n o -1 1 2 227.882 12.69 12.74 13.37
126 clo cl o -1 1 1 65.447 6.18 6.18 6.59
127 s3 s -1 3 168.364 4.55 4.84 7.54
128 cl2o cl o -1 2 1 101.457 4.81 4.96 6.32
129 s4-c2v s -1 4 234.348 7.37 8.05 13.20
130 of o f -1 1 1 53.075 9.04 9.04 9.19
131 c2 c -1 2 147.023 -18.33 -18.33 -17.80
132 oclo o cl -1 2 1 128.120 9.91 10.04 10.92
133 f2o f o -1 2 1 93.780 13.29 13.37 13.69
134 b2 b -1 2 67.459 -0.17 -0.17 0.56
135 fo2 f o -1 1 2 134.721 16.85 16.98 17.33
136 cloo cl o -1 1 2 126.385 13.98 14.22 14.90
137 foof f o -1 2 2 152.369 24.96 25.29 25.78
138 o3 o -1 3 147.428 7.59 7.64 8.15
139 bn b n -1 1 1 105.239 -8.41 -8.41 -7.93
140 be2 be -1 2 2.669 5.31 5.44 6.92
MD 3.27 3.54 4.46
MAD 5.11 5.26 5.91
RMSD 6.65 6.81 7.48