back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to W4-11 main page   back to PW1PW main page

W4-11 results

Density functional: PW1PW

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)
1 h2 h -1 2 109.493 -4.45 -4.45
2 alh3 al h -1 1 3 213.169 -6.23 -6.08
3 alh al h -1 1 1 73.570 -4.13 -4.13
4 sih4 si h -1 1 4 324.945 -7.27 -6.86
5 bh3 b h -1 1 3 281.287 -0.66 -0.56
6 bh b h -1 1 1 84.995 -4.00 -4.00
7 ch2-trip c h -1 1 2 190.745 3.62 3.64
8 sih si h -1 1 1 73.921 -1.97 -1.97
9 si2h6 si h -1 2 6 535.885 -9.31 -8.08
10 ch3 c h -1 1 3 307.870 1.54 1.58
11 ch4 c h -1 1 4 420.420 -1.47 -1.40
12 b2h6 b h -1 2 6 607.023 3.02 3.82
13 sih3f si h f -1 1 3 1 382.753 -9.35 -8.71
14 ph3 p h -1 1 3 242.267 -3.35 -3.25
15 c2h6 c h -1 2 6 713.080 0.78 1.49
16 propane c h -1 3 8 1007.909 2.28 4.00
17 ch2-sing c h -1 1 2 181.456 -4.54 -4.53
18 ch c h -1 1 1 84.221 -1.04 -1.04
19 h2s h s -1 2 1 183.913 -3.23 -3.21
20 hs h s -1 1 1 87.731 -0.56 -0.56
21 c2h5f c h f -1 2 5 1 721.502 1.23 2.27
22 ch3nh2 c n h -1 1 1 5 582.301 0.51 1.02
23 ch3f c f h -1 1 1 3 422.959 -0.82 -0.46
24 propene c h -1 3 6 861.578 3.38 4.41
25 nh3 n h -1 1 3 298.018 -2.22 -2.20
26 ethanol c o h -1 2 1 6 811.241 -0.48 0.79
27 ch3nh c n h -1 1 1 4 474.629 4.55 4.87
28 c2h4 c h -1 2 4 564.095 0.89 1.22
29 methanol c o h -1 1 1 4 513.501 -2.25 -1.80
30 hcl h cl -1 1 1 107.499 -2.24 -2.24
31 nh2 n h -1 1 2 182.591 0.90 0.90
32 nh n h -1 1 1 83.096 2.23 2.23
33 ch2nh2 c n h -1 1 1 4 482.276 4.77 5.10
34 bhf2 b h f -1 1 1 2 410.973 -1.60 -1.20
35 h2o h o -1 2 1 232.974 -5.40 -5.40
36 hf h f -1 1 1 141.640 -4.44 -4.44
37 ch2ch c h -1 2 3 446.081 4.47 4.66
38 oh o h -1 1 1 107.208 -1.28 -1.28
39 propyne c h -1 3 4 705.605 3.14 3.61
40 acetaldehyde c o h -1 2 1 4 677.864 1.54 2.29
41 allene c h -1 3 4 704.100 6.22 6.67
42 sif4 si f -1 1 4 577.780 -17.81 -16.93
43 bf3 b f -1 1 3 470.973 -2.58 -2.29
44 c2h3f c f h -1 2 1 3 573.892 2.62 3.17
45 oxirane c o h -1 2 1 4 651.526 3.41 4.14
46 ch2f2 c f h -1 1 2 2 437.668 -0.11 0.38
47 alf3 al f -1 1 3 430.967 -14.41 -14.06
48 bef2 be f -1 1 2 309.099 -2.54 -2.41
49 ch2c c h -1 2 2 359.934 0.45 0.53
50 n2h4 h n -1 4 2 438.281 0.85 1.18
51 ch2nh c n h -1 1 1 3 439.441 0.28 0.46
52 alf al f -1 1 1 163.780 -6.01 -6.01
53 acetic c o h -1 2 2 4 804.017 1.43 2.60
54 c2h2 c h -1 2 2 405.525 -0.73 -0.60
55 h2co h c o -1 2 1 1 374.658 -1.62 -1.45
56 h2cn h c n -1 2 1 1 343.749 3.64 3.72
57 bf b f -1 1 1 182.517 -2.25 -2.25
58 becl2 be cl -1 1 2 225.274 3.29 3.69
59 t-hcoh c o h -1 1 1 2 322.477 -2.38 -2.28
60 alcl3 al cl -1 1 3 312.651 -6.05 -4.84
61 c-hcoh c o h -1 1 1 2 317.647 -2.30 -2.20
62 alcl al cl -1 1 1 122.618 -3.23 -3.22
63 ketene c o h -1 2 1 2 533.462 5.00 5.29
64 sif si f -1 1 1 142.710 -2.89 -2.89
65 formic c o h -1 1 2 2 501.899 -0.65 -0.24
66 hcnh c n h -1 1 1 2 336.249 3.62 3.70
67 glyoxal c o h -1 2 2 2 635.101 0.74 1.55
68 hcof c o f h -1 1 1 1 1 403.743 0.21 0.48
69 nh2cl n cl h -1 1 1 2 248.059 0.01 0.18
70 cf4 c f -1 1 4 478.760 0.76 1.16
71 hccf c f h -1 2 1 1 398.472 2.72 2.94
72 hcn h c n -1 1 1 1 313.418 -2.35 -2.29
73 hnc h c n -1 1 1 1 298.203 -0.73 -0.68
74 cch c h -1 2 1 266.163 0.50 0.56
75 hco h c o -1 1 1 1 279.422 1.27 1.34
76 co c o -1 1 1 259.727 -4.37 -4.37
77 oxirene c o h -1 2 1 2 456.072 1.78 2.22
78 f2co c o f -1 1 1 2 420.636 2.09 2.31
79 hocn c o n h -1 1 1 1 1 410.066 0.26 0.50
80 hooh h o -1 2 2 269.089 -5.24 -5.09
81 t-n2h2 h n -1 2 2 296.534 -0.88 -0.80
82 hnco c o n h -1 1 1 1 1 434.737 4.68 4.87
83 c-n2h2 h n -1 2 2 291.135 -0.85 -0.78
84 cf2 c f -1 1 2 258.782 -0.21 -0.16
85 co2 c o -1 1 2 390.141 1.17 1.25
86 fccf c f -1 2 2 386.087 5.69 5.99
87 dioxirane c o h -1 1 2 2 410.029 -1.62 -1.24
88 cf c f -1 1 1 132.721 2.13 2.13
89 ssh s h -1 2 1 165.128 1.51 1.66
90 hocl h o cl -1 1 1 1 166.229 -2.84 -2.78
91 nccn n c -1 2 2 502.037 2.15 2.42
92 n2 n -1 2 228.485 -4.11 -4.11
93 n2h n h -1 2 1 224.864 2.97 2.99
94 ocs o c s -1 1 1 1 335.747 2.48 2.60
95 sio si o -1 1 1 193.052 -9.14 -9.14
96 clcn cl c n -1 1 1 1 285.447 1.46 1.70
97 hoo h o -1 1 2 175.533 0.49 0.53
98 hcno c o n h -1 1 1 1 1 364.971 5.18 5.36
99 honc c o n h -1 1 1 1 1 350.149 1.19 1.47
100 hno h n o -1 1 1 1 205.890 -3.43 -3.39
101 hof h o f -1 1 1 1 158.653 -4.27 -4.21
102 c-hono h n o -1 1 1 2 312.219 -0.87 -0.71
103 t-hono h n o -1 1 1 2 312.649 -1.13 -0.98
104 cs2 c s -1 1 2 280.778 2.77 2.97
105 hnnn h n -1 1 3 331.785 6.10 6.27
106 cs c s -1 1 1 172.218 -4.59 -4.59
107 cn c n -1 1 1 181.350 -3.24 -3.24
108 so3 s o -1 1 3 346.943 -6.16 -5.82
109 ccl2 c cl -1 1 2 177.357 2.40 2.55
110 bn3pi b n -1 1 1 105.815 5.68 5.68
111 so2 s o -1 1 2 260.621 -6.81 -6.70
112 no n o -1 1 1 152.745 -0.17 -0.17
113 so s o -1 1 1 126.465 0.75 0.75
114 n2o n o -1 2 1 270.849 3.48 3.58
115 c-hooo h o -1 1 3 233.089 -0.72 -0.50
116 s2 s -1 2 104.251 2.71 2.71
117 p4 p -1 4 290.578 2.52 2.56
118 cl2 cl -1 2 59.750 0.01 0.02
119 o2 o -1 2 120.824 2.68 2.68
120 f2 f -1 2 39.042 -4.44 -4.44
121 t-hooo h o -1 1 3 233.297 -1.73 -1.53
122 s2o s o -1 2 1 208.781 -4.06 -3.89
123 p2 p -1 2 117.593 -5.67 -5.67
124 clf cl f -1 1 1 62.800 -1.42 -1.41
125 no2 n o -1 1 2 227.882 4.72 4.77
126 clo cl o -1 1 1 65.447 1.78 1.78
127 s3 s -1 3 168.364 -1.94 -1.66
128 cl2o cl o -1 2 1 101.457 -1.34 -1.19
129 s4-c2v s -1 4 234.348 -3.29 -2.62
130 of o f -1 1 1 53.075 0.91 0.92
131 c2 c -1 2 147.023 -27.35 -27.35
132 oclo o cl -1 2 1 128.120 1.77 1.90
133 f2o f o -1 2 1 93.780 -2.31 -2.23
134 b2 b -1 2 67.459 -2.10 -2.10
135 fo2 f o -1 1 2 134.721 -1.32 -1.19
136 cloo cl o -1 1 2 126.385 0.72 0.94
137 foof f o -1 2 2 152.369 -2.50 -2.23
138 o3 o -1 3 147.428 -9.62 -9.57
139 bn b n -1 1 1 105.239 -16.94 -16.94
140 be2 be -1 2 2.669 3.97 4.10
MD -1.03 -0.80
MAD 3.23 3.28
RMSD 4.76 4.74