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W4-11 results

Density functional: TPSSh

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 3.28 3.28 3.34
2 alh3 al h -1 1 3 213.169 7.40 7.61 8.18
3 alh al h -1 1 1 73.570 0.30 0.30 0.64
4 sih4 si h -1 1 4 324.945 9.32 9.79 10.57
5 bh3 b h -1 1 3 281.287 7.44 7.55 8.01
6 bh b h -1 1 1 84.995 -0.87 -0.87 -0.67
7 ch2-trip c h -1 1 2 190.745 7.88 7.91 8.22
8 sih si h -1 1 1 73.921 2.24 2.24 2.55
9 si2h6 si h -1 2 6 535.885 13.77 15.21 17.56
10 ch3 c h -1 1 3 307.870 6.20 6.26 6.76
11 ch4 c h -1 1 4 420.420 4.61 4.68 5.38
12 b2h6 b h -1 2 6 607.023 15.28 16.21 17.69
13 sih3f si h f -1 1 3 1 382.753 2.45 3.22 3.79
14 ph3 p h -1 1 3 242.267 6.28 6.39 7.22
15 c2h6 c h -1 2 6 713.080 5.54 6.43 7.76
16 propane c h -1 3 8 1007.909 5.38 7.55 9.53
17 ch2-sing c h -1 1 2 181.456 -0.81 -0.80 -0.47
18 ch c h -1 1 1 84.221 2.38 2.38 2.55
19 h2s h s -1 2 1 183.913 0.77 0.79 1.32
20 hs h s -1 1 1 87.731 1.44 1.44 1.69
21 c2h5f c h f -1 2 5 1 721.502 2.83 4.13 5.18
22 ch3nh2 c n h -1 1 1 5 582.301 3.03 3.66 4.81
23 ch3f c f h -1 1 1 3 422.959 2.46 2.85 3.31
24 propene c h -1 3 6 861.578 3.37 4.70 6.71
25 nh3 n h -1 1 3 298.018 0.10 0.12 0.59
26 ethanol c o h -1 2 1 6 811.241 -1.41 0.17 1.49
27 ch3nh c n h -1 1 1 4 474.629 7.33 7.71 8.78
28 c2h4 c h -1 2 4 564.095 2.57 2.99 4.17
29 methanol c o h -1 1 1 4 513.501 -1.45 -0.94 -0.19
30 hcl h cl -1 1 1 107.499 -0.96 -0.96 -0.74
31 nh2 n h -1 1 2 182.591 3.64 3.65 3.94
32 nh n h -1 1 1 83.096 5.84 5.84 5.97
33 ch2nh2 c n h -1 1 1 4 482.276 5.53 5.94 7.00
34 bhf2 b h f -1 1 1 2 410.973 -4.25 -3.80 -3.54
35 h2o h o -1 2 1 232.974 -6.42 -6.41 -6.18
36 hf h f -1 1 1 141.640 -4.33 -4.33 -4.26
37 ch2ch c h -1 2 3 446.081 4.76 5.01 6.00
38 oh o h -1 1 1 107.208 -1.74 -1.74 -1.64
39 propyne c h -1 3 4 705.605 -0.41 0.23 1.94
40 acetaldehyde c o h -1 2 1 4 677.864 -1.36 -0.40 0.84
41 allene c h -1 3 4 704.100 3.27 3.89 5.70
42 sif4 si f -1 1 4 577.780 -22.91 -21.92 -21.22
43 bf3 b f -1 1 3 470.973 -11.46 -11.15 -10.65
44 c2h3f c f h -1 2 1 3 573.892 0.73 1.40 2.42
45 oxirane c o h -1 2 1 4 651.526 2.18 3.04 4.20
46 ch2f2 c f h -1 1 2 2 437.668 -0.69 -0.15 0.27
47 alf3 al f -1 1 3 430.967 -16.69 -16.25 -15.69
48 bef2 be f -1 1 2 309.099 -6.06 -5.91 -5.59
49 ch2c c h -1 2 2 359.934 -1.07 -0.98 -0.05
50 n2h4 h n -1 4 2 438.281 1.08 1.48 2.45
51 ch2nh c n h -1 1 1 3 439.441 1.04 1.26 2.21
52 alf al f -1 1 1 163.780 -7.06 -7.06 -6.71
53 acetic c o h -1 2 2 4 804.017 -8.21 -6.71 -5.31
54 c2h2 c h -1 2 2 405.525 -2.87 -2.71 -1.96
55 h2co h c o -1 2 1 1 374.658 -2.51 -2.33 -1.78
56 h2cn h c n -1 2 1 1 343.749 3.95 4.04 4.81
57 bf b f -1 1 1 182.517 -5.72 -5.72 -5.48
58 becl2 be cl -1 1 2 225.274 -0.45 -0.00 1.25
59 t-hcoh c o h -1 1 1 2 322.477 -4.04 -3.91 -3.33
60 alcl3 al cl -1 1 3 312.651 -9.12 -7.75 -5.40
61 c-hcoh c o h -1 1 1 2 317.647 -3.78 -3.67 -3.06
62 alcl al cl -1 1 1 122.618 -4.51 -4.49 -3.43
63 ketene c o h -1 2 1 2 533.462 -1.43 -1.02 0.04
64 sif si f -1 1 1 142.710 -2.84 -2.84 -2.49
65 formic c o h -1 1 2 2 501.899 -8.17 -7.70 -6.93
66 hcnh c n h -1 1 1 2 336.249 3.12 3.23 3.97
67 glyoxal c o h -1 2 2 2 635.101 -8.85 -7.87 -6.69
68 hcof c o f h -1 1 1 1 1 403.743 -4.84 -4.56 -4.02
69 nh2cl n cl h -1 1 1 2 248.059 0.51 0.70 1.62
70 cf4 c f -1 1 4 478.760 -10.46 -10.03 -9.24
71 hccf c f h -1 2 1 1 398.472 -3.40 -3.15 -2.42
72 hcn h c n -1 1 1 1 313.418 -4.41 -4.34 -3.83
73 hnc h c n -1 1 1 1 298.203 -3.89 -3.84 -3.26
74 cch c h -1 2 1 266.163 -3.09 -3.02 -2.39
75 hco h c o -1 1 1 1 279.422 -1.09 -1.00 -0.61
76 co c o -1 1 1 259.727 -9.59 -9.59 -9.31
77 oxirene c o h -1 2 1 2 456.072 -2.08 -1.57 -0.70
78 f2co c o f -1 1 1 2 420.636 -8.08 -7.83 -7.15
79 hocn c o n h -1 1 1 1 1 410.066 -7.90 -7.62 -6.87
80 hooh h o -1 2 2 269.089 -6.80 -6.64 -6.26
81 t-n2h2 h n -1 2 2 296.534 -0.65 -0.55 0.14
82 hnco c o n h -1 1 1 1 1 434.737 -3.12 -2.87 -2.06
83 c-n2h2 h n -1 2 2 291.135 -0.39 -0.32 0.41
84 cf2 c f -1 1 2 258.782 -3.51 -3.45 -3.04
85 co2 c o -1 1 2 390.141 -8.54 -8.45 -7.89
86 fccf c f -1 2 2 386.087 -4.44 -4.10 -3.38
87 dioxirane c o h -1 1 2 2 410.029 -1.84 -1.43 -0.74
88 cf c f -1 1 1 132.721 1.20 1.20 1.41
89 ssh s h -1 2 1 165.128 2.67 2.83 4.12
90 hocl h o cl -1 1 1 1 166.229 -3.91 -3.84 -3.27
91 nccn n c -1 2 2 502.037 -7.63 -7.28 -5.96
92 n2 n -1 2 228.485 -6.82 -6.82 -6.52
93 n2h n h -1 2 1 224.864 2.17 2.19 2.70
94 ocs o c s -1 1 1 1 335.747 -3.96 -3.83 -2.76
95 sio si o -1 1 1 193.052 -10.43 -10.43 -9.95
96 clcn cl c n -1 1 1 1 285.447 -4.44 -4.18 -3.18
97 hoo h o -1 1 2 175.533 -1.15 -1.11 -0.80
98 hcno c o n h -1 1 1 1 1 364.971 0.17 0.40 1.21
99 honc c o n h -1 1 1 1 1 350.149 -5.30 -4.97 -4.18
100 hno h n o -1 1 1 1 205.890 -4.27 -4.23 -3.83
101 hof h o f -1 1 1 1 158.653 -2.83 -2.76 -2.54
102 c-hono h n o -1 1 1 2 312.219 -5.26 -5.09 -4.39
103 t-hono h n o -1 1 1 2 312.649 -5.13 -4.93 -4.28
104 cs2 c s -1 1 2 280.778 -0.71 -0.50 1.34
105 hnnn h n -1 1 3 331.785 3.70 3.91 4.84
106 cs c s -1 1 1 172.218 -6.30 -6.30 -5.60
107 cn c n -1 1 1 181.350 -4.58 -4.58 -4.21
108 so3 s o -1 1 3 346.943 -14.97 -14.60 -13.24
109 ccl2 c cl -1 1 2 177.357 -0.80 -0.64 0.95
110 bn3pi b n -1 1 1 105.815 2.97 2.97 3.40
111 so2 s o -1 1 2 260.621 -11.54 -11.42 -10.56
112 no n o -1 1 1 152.745 -2.76 -2.76 -2.53
113 so s o -1 1 1 126.465 -1.03 -1.03 -0.61
114 n2o n o -1 2 1 270.849 -0.46 -0.35 0.25
115 c-hooo h o -1 1 3 233.089 -1.22 -0.98 -0.48
116 s2 s -1 2 104.251 2.05 2.06 3.05
117 p4 p -1 4 290.578 2.35 2.39 8.56
118 cl2 cl -1 2 59.750 -0.53 -0.52 0.25
119 o2 o -1 2 120.824 -0.59 -0.59 -0.41
120 f2 f -1 2 39.042 0.00 0.00 0.11
121 t-hooo h o -1 1 3 233.297 -1.23 -0.98 -0.52
122 s2o s o -1 2 1 208.781 -6.02 -5.83 -4.27
123 p2 p -1 2 117.593 -4.89 -4.89 -3.65
124 clf cl f -1 1 1 62.800 -0.24 -0.23 0.05
125 no2 n o -1 1 2 227.882 0.63 0.69 1.24
126 clo cl o -1 1 1 65.447 1.39 1.39 1.76
127 s3 s -1 3 168.364 -2.03 -1.73 0.76
128 cl2o cl o -1 2 1 101.457 -2.03 -1.87 -0.64
129 s4-c2v s -1 4 234.348 -2.63 -1.91 2.84
130 of o f -1 1 1 53.075 2.66 2.66 2.80
131 c2 c -1 2 147.023 -26.42 -26.42 -25.93
132 oclo o cl -1 2 1 128.120 -0.51 -0.37 0.40
133 f2o f o -1 2 1 93.780 1.67 1.76 2.03
134 b2 b -1 2 67.459 -3.80 -3.80 -3.12
135 fo2 f o -1 1 2 134.721 2.12 2.26 2.55
136 cloo cl o -1 1 2 126.385 1.72 1.97 2.56
137 foof f o -1 2 2 152.369 4.73 5.05 5.45
138 o3 o -1 3 147.428 -8.32 -8.27 -7.83
139 bn b n -1 1 1 105.239 -16.59 -16.59 -16.16
140 be2 be -1 2 2.669 4.15 4.29 5.64
MD -1.62 -1.34 -0.53
MAD 4.41 4.39 4.44
RMSD 6.12 6.10 6.13