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W4-11 results

Density functional: revTPSS

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 5.17 5.17 5.23
2 alh3 al h -1 1 3 213.169 11.54 11.73 12.32
3 alh al h -1 1 1 73.570 2.01 2.02 2.35
4 sih4 si h -1 1 4 324.945 13.80 14.28 15.06
5 bh3 b h -1 1 3 281.287 7.71 7.83 8.29
6 bh b h -1 1 1 84.995 0.08 0.08 0.29
7 ch2-trip c h -1 1 2 190.745 7.04 7.07 7.39
8 sih si h -1 1 1 73.921 3.88 3.88 4.19
9 si2h6 si h -1 2 6 535.885 19.93 21.41 23.59
10 ch3 c h -1 1 3 307.870 4.56 4.62 5.14
11 ch4 c h -1 1 4 420.420 3.10 3.17 3.90
12 b2h6 b h -1 2 6 607.023 14.88 15.83 17.33
13 sih3f si h f -1 1 3 1 382.753 7.41 8.17 8.75
14 ph3 p h -1 1 3 242.267 8.76 8.88 9.72
15 c2h6 c h -1 2 6 713.080 3.33 4.20 5.62
16 propane c h -1 3 8 1007.909 2.68 4.78 6.90
17 ch2-sing c h -1 1 2 181.456 -0.94 -0.93 -0.59
18 ch c h -1 1 1 84.221 3.31 3.31 3.48
19 h2s h s -1 2 1 183.913 0.41 0.44 0.97
20 hs h s -1 1 1 87.731 1.16 1.16 1.42
21 c2h5f c h f -1 2 5 1 721.502 3.62 4.90 6.03
22 ch3nh2 c n h -1 1 1 5 582.301 2.22 2.83 4.05
23 ch3f c f h -1 1 1 3 422.959 3.97 4.39 4.86
24 propene c h -1 3 6 861.578 1.98 3.26 5.35
25 nh3 n h -1 1 3 298.018 -1.30 -1.29 -0.79
26 ethanol c o h -1 2 1 6 811.241 -3.12 -1.57 -0.16
27 ch3nh c n h -1 1 1 4 474.629 7.46 7.84 8.96
28 c2h4 c h -1 2 4 564.095 1.93 2.33 3.56
29 methanol c o h -1 1 1 4 513.501 -2.50 -1.96 -1.19
30 hcl h cl -1 1 1 107.499 -1.40 -1.40 -1.18
31 nh2 n h -1 1 2 182.591 3.18 3.19 3.50
32 nh n h -1 1 1 83.096 6.98 6.98 7.12
33 ch2nh2 c n h -1 1 1 4 482.276 4.65 5.05 6.17
34 bhf2 b h f -1 1 1 2 410.973 -2.53 -2.05 -1.81
35 h2o h o -1 2 1 232.974 -8.96 -8.96 -8.72
36 hf h f -1 1 1 141.640 -4.84 -4.84 -4.77
37 ch2ch c h -1 2 3 446.081 4.14 4.38 5.40
38 oh o h -1 1 1 107.208 -3.39 -3.39 -3.28
39 propyne c h -1 3 4 705.605 -0.91 -0.31 1.45
40 acetaldehyde c o h -1 2 1 4 677.864 -0.31 0.61 1.93
41 allene c h -1 3 4 704.100 3.34 3.90 5.77
42 sif4 si f -1 1 4 577.780 -17.96 -16.92 -16.27
43 bf3 b f -1 1 3 470.973 -9.69 -9.35 -8.87
44 c2h3f c f h -1 2 1 3 573.892 2.99 3.66 4.72
45 oxirane c o h -1 2 1 4 651.526 5.09 5.96 7.16
46 ch2f2 c f h -1 1 2 2 437.668 3.74 4.32 4.72
47 alf3 al f -1 1 3 430.967 -14.09 -13.67 -13.11
48 bef2 be f -1 1 2 309.099 -5.53 -5.38 -5.06
49 ch2c c h -1 2 2 359.934 -0.38 -0.29 0.66
50 n2h4 h n -1 4 2 438.281 1.79 2.19 3.21
51 ch2nh c n h -1 1 1 3 439.441 3.04 3.26 4.24
52 alf al f -1 1 1 163.780 -5.36 -5.36 -5.01
53 acetic c o h -1 2 2 4 804.017 -6.94 -5.49 -4.01
54 c2h2 c h -1 2 2 405.525 -2.39 -2.23 -1.47
55 h2co h c o -1 2 1 1 374.658 -0.38 -0.18 0.38
56 h2cn h c n -1 2 1 1 343.749 6.52 6.61 7.40
57 bf b f -1 1 1 182.517 -4.69 -4.68 -4.45
58 becl2 be cl -1 1 2 225.274 -1.80 -1.34 -0.20
59 t-hcoh c o h -1 1 1 2 322.477 -2.78 -2.66 -2.05
60 alcl3 al cl -1 1 3 312.651 -8.78 -7.35 -5.36
61 c-hcoh c o h -1 1 1 2 317.647 -2.46 -2.35 -1.72
62 alcl al cl -1 1 1 122.618 -3.99 -3.97 -2.97
63 ketene c o h -1 2 1 2 533.462 0.92 1.30 2.41
64 sif si f -1 1 1 142.710 0.08 0.08 0.42
65 formic c o h -1 1 2 2 501.899 -5.78 -5.29 -4.51
66 hcnh c n h -1 1 1 2 336.249 5.55 5.65 6.43
67 glyoxal c o h -1 2 2 2 635.101 -4.05 -3.07 -1.87
68 hcof c o f h -1 1 1 1 1 403.743 0.11 0.42 0.96
69 nh2cl n cl h -1 1 1 2 248.059 2.84 3.04 3.95
70 cf4 c f -1 1 4 478.760 -0.89 -0.42 0.36
71 hccf c f h -1 2 1 1 398.472 -0.01 0.25 0.98
72 hcn h c n -1 1 1 1 313.418 -0.49 -0.42 0.10
73 hnc h c n -1 1 1 1 298.203 -1.03 -0.97 -0.38
74 cch c h -1 2 1 266.163 -2.48 -2.40 -1.77
75 hco h c o -1 1 1 1 279.422 1.60 1.69 2.08
76 co c o -1 1 1 259.727 -6.35 -6.35 -6.06
77 oxirene c o h -1 2 1 2 456.072 2.58 3.11 3.99
78 f2co c o f -1 1 1 2 420.636 -0.70 -0.44 0.25
79 hocn c o n h -1 1 1 1 1 410.066 -3.73 -3.45 -2.68
80 hooh h o -1 2 2 269.089 -5.21 -5.04 -4.64
81 t-n2h2 h n -1 2 2 296.534 4.52 4.62 5.34
82 hnco c o n h -1 1 1 1 1 434.737 1.55 1.79 2.62
83 c-n2h2 h n -1 2 2 291.135 4.86 4.93 5.69
84 cf2 c f -1 1 2 258.782 3.49 3.54 3.96
85 co2 c o -1 1 2 390.141 -3.58 -3.49 -2.92
86 fccf c f -1 2 2 386.087 1.85 2.22 2.92
87 dioxirane c o h -1 1 2 2 410.029 5.94 6.38 7.08
88 cf c f -1 1 1 132.721 5.08 5.08 5.29
89 ssh s h -1 2 1 165.128 5.25 5.42 6.66
90 hocl h o cl -1 1 1 1 166.229 -1.50 -1.43 -0.86
91 nccn n c -1 2 2 502.037 1.84 2.17 3.49
92 n2 n -1 2 228.485 0.22 0.22 0.53
93 n2h n h -1 2 1 224.864 7.96 7.98 8.50
94 ocs o c s -1 1 1 1 335.747 1.22 1.37 2.40
95 sio si o -1 1 1 193.052 -6.92 -6.92 -6.44
96 clcn cl c n -1 1 1 1 285.447 1.78 2.07 3.02
97 hoo h o -1 1 2 175.533 2.44 2.49 2.80
98 hcno c o n h -1 1 1 1 1 364.971 7.84 8.07 8.90
99 honc c o n h -1 1 1 1 1 350.149 0.46 0.80 1.59
100 hno h n o -1 1 1 1 205.890 1.62 1.67 2.07
101 hof h o f -1 1 1 1 158.653 1.90 1.96 2.19
102 c-hono h n o -1 1 1 2 312.219 4.04 4.23 4.94
103 t-hono h n o -1 1 1 2 312.649 4.20 4.38 5.07
104 cs2 c s -1 1 2 280.778 4.61 4.84 6.57
105 hnnn h n -1 1 3 331.785 14.81 15.03 15.98
106 cs c s -1 1 1 172.218 -2.48 -2.48 -1.80
107 cn c n -1 1 1 181.350 1.03 1.03 1.41
108 so3 s o -1 1 3 346.943 -5.29 -4.89 -3.57
109 ccl2 c cl -1 1 2 177.357 5.20 5.38 6.90
110 bn3pi b n -1 1 1 105.815 4.57 4.57 5.00
111 so2 s o -1 1 2 260.621 -3.85 -3.71 -2.87
112 no n o -1 1 1 152.745 3.44 3.44 3.67
113 so s o -1 1 1 126.465 2.72 2.72 3.14
114 n2o n o -1 2 1 270.849 11.38 11.50 12.11
115 c-hooo h o -1 1 3 233.089 9.07 9.32 9.83
116 s2 s -1 2 104.251 5.12 5.13 6.08
117 p4 p -1 4 290.578 15.70 15.75 21.59
118 cl2 cl -1 2 59.750 2.95 2.96 3.70
119 o2 o -1 2 120.824 4.54 4.54 4.73
120 f2 f -1 2 39.042 8.12 8.13 8.24
121 t-hooo h o -1 1 3 233.297 9.48 9.72 10.21
122 s2o s o -1 2 1 208.781 2.09 2.29 3.78
123 p2 p -1 2 117.593 1.21 1.21 2.38
124 clf cl f -1 1 1 62.800 4.96 4.96 5.24
125 no2 n o -1 1 2 227.882 11.94 12.00 12.55
126 clo cl o -1 1 1 65.447 6.11 6.11 6.48
127 s3 s -1 3 168.364 5.76 6.09 8.40
128 cl2o cl o -1 2 1 101.457 6.07 6.25 7.43
129 s4-c2v s -1 4 234.348 9.31 10.10 14.46
130 of o f -1 1 1 53.075 9.24 9.24 9.38
131 c2 c -1 2 147.023 -20.12 -20.12 -19.63
132 oclo o cl -1 2 1 128.120 9.76 9.91 10.67
133 f2o f o -1 2 1 93.780 14.72 14.82 15.09
134 b2 b -1 2 67.459 -3.72 -3.71 -3.06
135 fo2 f o -1 1 2 134.721 16.40 16.56 16.85
136 cloo cl o -1 1 2 126.385 13.55 13.82 14.38
137 foof f o -1 2 2 152.369 25.77 26.08 26.51
138 o3 o -1 3 147.428 7.06 7.11 7.57
139 bn b n -1 1 1 105.239 -11.05 -11.05 -10.62
140 be2 be -1 2 2.669 3.59 3.75 5.02
MD 2.23 2.51 3.32
MAD 5.19 5.28 5.70
RMSD 6.92 7.01 7.51