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W4-11 results

Density functional: TPSS1KCIS

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 -0.27 -0.27 -0.21
2 alh3 al h -1 1 3 213.169 0.59 0.84 2.38
3 alh al h -1 1 1 73.570 -1.38 -1.37 -0.50
4 sih4 si h -1 1 4 324.945 1.01 1.73 3.38
5 bh3 b h -1 1 3 281.287 3.54 3.71 4.34
6 bh b h -1 1 1 84.995 -1.26 -1.26 -0.94
7 ch2-trip c h -1 1 2 190.745 4.64 4.69 5.09
8 sih si h -1 1 1 73.921 0.64 0.64 1.32
9 si2h6 si h -1 2 6 535.885 1.51 3.59 12.18
10 ch3 c h -1 1 3 307.870 2.91 3.00 3.62
11 ch4 c h -1 1 4 420.420 0.61 0.73 1.55
12 b2h6 b h -1 2 6 607.023 7.47 8.83 11.18
13 sih3f si h f -1 1 3 1 382.753 -3.26 -2.13 -0.62
14 ph3 p h -1 1 3 242.267 2.26 2.44 3.90
15 c2h6 c h -1 2 6 713.080 0.61 1.85 3.49
16 propane c h -1 3 8 1007.909 -0.45 2.46 5.03
17 ch2-sing c h -1 1 2 181.456 -1.58 -1.56 -1.14
18 ch c h -1 1 1 84.221 1.61 1.61 1.84
19 h2s h s -1 2 1 183.913 -1.24 -1.20 -0.30
20 hs h s -1 1 1 87.731 0.54 0.54 0.99
21 c2h5f c h f -1 2 5 1 721.502 -0.37 1.43 2.75
22 ch3nh2 c n h -1 1 1 5 582.301 1.07 1.96 3.31
23 ch3f c f h -1 1 1 3 422.959 0.03 0.67 1.12
24 propene c h -1 3 6 861.578 1.05 2.79 5.78
25 nh3 n h -1 1 3 298.018 -0.44 -0.41 0.12
26 ethanol c o h -1 2 1 6 811.241 -4.13 -1.95 -0.31
27 ch3nh c n h -1 1 1 4 474.629 5.73 6.29 7.63
28 c2h4 c h -1 2 4 564.095 1.12 1.69 3.40
29 methanol c o h -1 1 1 4 513.501 -3.35 -2.55 -1.75
30 hcl h cl -1 1 1 107.499 -1.84 -1.84 -1.48
31 nh2 n h -1 1 2 182.591 3.35 3.36 3.70
32 nh n h -1 1 1 83.096 5.13 5.13 5.29
33 ch2nh2 c n h -1 1 1 4 482.276 4.54 5.11 6.49
34 bhf2 b h f -1 1 1 2 410.973 -3.35 -2.63 -2.22
35 h2o h o -1 2 1 232.974 -6.48 -6.47 -6.22
36 hf h f -1 1 1 141.640 -4.67 -4.67 -4.59
37 ch2ch c h -1 2 3 446.081 3.98 4.32 5.86
38 oh o h -1 1 1 107.208 -1.51 -1.50 -1.39
39 propyne c h -1 3 4 705.605 0.92 1.71 4.49
40 acetaldehyde c o h -1 2 1 4 677.864 -0.91 0.38 2.20
41 allene c h -1 3 4 704.100 4.44 5.16 8.18
42 sif4 si f -1 1 4 577.780 -20.77 -19.21 -17.12
43 bf3 b f -1 1 3 470.973 -8.09 -7.59 -6.76
44 c2h3f c f h -1 2 1 3 573.892 0.96 1.88 3.45
45 oxirane c o h -1 2 1 4 651.526 1.80 3.07 4.66
46 ch2f2 c f h -1 1 2 2 437.668 -1.43 -0.56 -0.16
47 alf3 al f -1 1 3 430.967 -14.49 -13.88 -11.84
48 bef2 be f -1 1 2 309.099 -3.51 -3.29 -2.63
49 ch2c c h -1 2 2 359.934 0.82 0.97 2.48
50 n2h4 h n -1 4 2 438.281 2.13 2.72 3.80
51 ch2nh c n h -1 1 1 3 439.441 2.26 2.58 3.88
52 alf al f -1 1 1 163.780 -5.59 -5.59 -4.45
53 acetic c o h -1 2 2 4 804.017 -5.61 -3.63 -1.49
54 c2h2 c h -1 2 2 405.525 -0.67 -0.46 0.81
55 h2co h c o -1 2 1 1 374.658 -1.32 -1.02 -0.28
56 h2cn h c n -1 2 1 1 343.749 5.68 5.82 6.94
57 bf b f -1 1 1 182.517 -3.40 -3.40 -2.96
58 becl2 be cl -1 1 2 225.274 0.54 1.24 5.33
59 t-hcoh c o h -1 1 1 2 322.477 -2.93 -2.75 -1.93
60 alcl3 al cl -1 1 3 312.651 -8.95 -6.82 5.73
61 c-hcoh c o h -1 1 1 2 317.647 -2.70 -2.52 -1.68
62 alcl al cl -1 1 1 122.618 -3.76 -3.73 2.54
63 ketene c o h -1 2 1 2 533.462 2.51 3.00 4.84
64 sif si f -1 1 1 142.710 -2.22 -2.22 -1.29
65 formic c o h -1 1 2 2 501.899 -4.76 -4.04 -2.98
66 hcnh c n h -1 1 1 2 336.249 5.11 5.24 6.36
67 glyoxal c o h -1 2 2 2 635.101 -3.25 -1.84 0.08
68 hcof c o f h -1 1 1 1 1 403.743 -1.88 -1.42 -0.67
69 nh2cl n cl h -1 1 1 2 248.059 1.06 1.37 2.96
70 cf4 c f -1 1 4 478.760 -7.64 -6.93 -5.90
71 hccf c f h -1 2 1 1 398.472 0.59 0.95 2.24
72 hcn h c n -1 1 1 1 313.418 0.25 0.35 1.17
73 hnc h c n -1 1 1 1 298.203 0.68 0.77 1.70
74 cch c h -1 2 1 266.163 -0.04 0.08 1.23
75 hco h c o -1 1 1 1 279.422 0.79 0.93 1.52
76 co c o -1 1 1 259.727 -5.12 -5.12 -4.61
77 oxirene c o h -1 2 1 2 456.072 1.30 2.08 3.53
78 f2co c o f -1 1 1 2 420.636 -3.34 -2.94 -1.92
79 hocn c o n h -1 1 1 1 1 410.066 -0.99 -0.57 0.63
80 hooh h o -1 2 2 269.089 -5.73 -5.48 -5.06
81 t-n2h2 h n -1 2 2 296.534 3.27 3.40 4.32
82 hnco c o n h -1 1 1 1 1 434.737 3.65 3.97 5.31
83 c-n2h2 h n -1 2 2 291.135 3.50 3.60 4.56
84 cf2 c f -1 1 2 258.782 -1.22 -1.13 -0.51
85 co2 c o -1 1 2 390.141 -1.85 -1.72 -0.77
86 fccf c f -1 2 2 386.087 1.41 1.93 3.24
87 dioxirane c o h -1 1 2 2 410.029 -0.26 0.40 1.32
88 cf c f -1 1 1 132.721 2.31 2.31 2.65
89 ssh s h -1 2 1 165.128 2.70 2.96 7.46
90 hocl h o cl -1 1 1 1 166.229 -3.18 -3.07 -2.03
91 nccn n c -1 2 2 502.037 4.69 5.15 7.64
92 n2 n -1 2 228.485 0.47 0.47 0.95
93 n2h n h -1 2 1 224.864 6.96 6.99 7.72
94 ocs o c s -1 1 1 1 335.747 1.50 1.72 4.36
95 sio si o -1 1 1 193.052 -7.62 -7.62 -6.19
96 clcn cl c n -1 1 1 1 285.447 2.15 2.58 4.87
97 hoo h o -1 1 2 175.533 0.45 0.51 0.90
98 hcno c o n h -1 1 1 1 1 364.971 6.46 6.76 8.09
99 honc c o n h -1 1 1 1 1 350.149 0.85 1.35 2.57
100 hno h n o -1 1 1 1 205.890 -0.40 -0.34 0.19
101 hof h o f -1 1 1 1 158.653 -2.30 -2.20 -1.95
102 c-hono h n o -1 1 1 2 312.219 0.14 0.42 1.36
103 t-hono h n o -1 1 1 2 312.649 0.27 0.52 1.45
104 cs2 c s -1 1 2 280.778 3.78 4.13 9.43
105 hnnn h n -1 1 3 331.785 12.33 12.65 14.00
106 cs c s -1 1 1 172.218 -2.76 -2.76 -0.71
107 cn c n -1 1 1 181.350 0.37 0.37 1.07
108 so3 s o -1 1 3 346.943 -9.11 -8.51 -5.53
109 ccl2 c cl -1 1 2 177.357 1.73 1.99 6.30
110 bn3pi b n -1 1 1 105.815 6.80 6.80 7.75
111 so2 s o -1 1 2 260.621 -7.25 -7.05 -5.09
112 no n o -1 1 1 152.745 1.97 1.97 2.32
113 so s o -1 1 1 126.465 0.71 0.71 1.69
114 n2o n o -1 2 1 270.849 8.17 8.34 9.27
115 c-hooo h o -1 1 3 233.089 1.35 1.73 2.34
116 s2 s -1 2 104.251 3.50 3.50 7.57
117 p4 p -1 4 290.578 10.87 10.94 40.18
118 cl2 cl -1 2 59.750 -0.10 -0.09 2.44
119 o2 o -1 2 120.824 2.05 2.05 2.31
120 f2 f -1 2 39.042 -0.11 -0.11 0.03
121 t-hooo h o -1 1 3 233.297 1.33 1.67 2.29
122 s2o s o -1 2 1 208.781 -2.32 -2.02 3.30
123 p2 p -1 2 117.593 -0.94 -0.94 5.11
124 clf cl f -1 1 1 62.800 0.09 0.09 0.64
125 no2 n o -1 1 2 227.882 6.87 6.96 7.78
126 clo cl o -1 1 1 65.447 2.74 2.74 3.54
127 s3 s -1 3 168.364 1.06 1.56 10.90
128 cl2o cl o -1 2 1 101.457 -0.52 -0.25 2.79
129 s4-c2v s -1 4 234.348 0.58 1.77 18.63
130 of o f -1 1 1 53.075 3.45 3.45 3.64
131 c2 c -1 2 147.023 -21.54 -21.54 -20.50
132 oclo o cl -1 2 1 128.120 2.38 2.61 4.21
133 f2o f o -1 2 1 93.780 2.60 2.74 3.08
134 b2 b -1 2 67.459 -1.58 -1.58 0.54
135 fo2 f o -1 1 2 134.721 4.14 4.38 4.75
136 cloo cl o -1 1 2 126.385 3.90 4.29 5.42
137 foof f o -1 2 2 152.369 6.39 6.86 7.37
138 o3 o -1 3 147.428 -4.39 -4.31 -3.66
139 bn b n -1 1 1 105.239 -11.43 -11.43 -10.47
140 be2 be -1 2 2.669 4.48 4.72 9.27
MD -0.10 0.30 2.16
MAD 3.24 3.32 4.34
RMSD 4.74 4.70 6.40