back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to W4-11 main page   back to PWPB95 main page

W4-11 results

Density functional: PWPB95

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 -0.95 -0.95 -0.94
2 alh3 al h -1 1 3 213.169 -1.41 -1.33 -1.12
3 alh al h -1 1 1 73.570 -0.89 -0.89 -0.75
4 sih4 si h -1 1 4 324.945 -1.39 -1.15 -0.98
5 bh3 b h -1 1 3 281.287 0.13 0.19 0.28
6 bh b h -1 1 1 84.995 -1.74 -1.74 -1.68
7 ch2-trip c h -1 1 2 190.745 -1.18 -1.17 -1.10
8 sih si h -1 1 1 73.921 -0.24 -0.24 -0.13
9 si2h6 si h -1 2 6 535.885 -2.06 -1.32 -0.30
10 ch3 c h -1 1 3 307.870 -1.06 -1.03 -0.92
11 ch4 c h -1 1 4 420.420 -1.05 -1.01 -0.87
12 b2h6 b h -1 2 6 607.023 1.71 2.18 2.40
13 sih3f si h f -1 1 3 1 382.753 -2.86 -2.48 -2.41
14 ph3 p h -1 1 3 242.267 1.09 1.15 1.37
15 c2h6 c h -1 2 6 713.080 -1.40 -0.98 -0.84
16 propane c h -1 3 8 1007.909 -2.43 -1.41 -1.31
17 ch2-sing c h -1 1 2 181.456 -2.54 -2.53 -2.45
18 ch c h -1 1 1 84.221 -0.91 -0.91 -0.87
19 h2s h s -1 2 1 183.913 -0.43 -0.41 -0.26
20 hs h s -1 1 1 87.731 0.20 0.20 0.28
21 c2h5f c h f -1 2 5 1 721.502 -1.39 -0.77 -0.78
22 ch3nh2 c n h -1 1 1 5 582.301 -0.39 -0.09 0.04
23 ch3f c f h -1 1 1 3 422.959 -0.67 -0.45 -0.46
24 propene c h -1 3 6 861.578 -1.16 -0.54 -0.22
25 nh3 n h -1 1 3 298.018 -0.63 -0.62 -0.52
26 ethanol c o h -1 2 1 6 811.241 -2.71 -1.95 -1.95
27 ch3nh c n h -1 1 1 4 474.629 0.80 0.99 1.16
28 c2h4 c h -1 2 4 564.095 -0.72 -0.53 -0.29
29 methanol c o h -1 1 1 4 513.501 -1.86 -1.59 -1.55
30 hcl h cl -1 1 1 107.499 -0.91 -0.91 -0.85
31 nh2 n h -1 1 2 182.591 0.04 0.04 0.11
32 nh n h -1 1 1 83.096 0.58 0.58 0.61
33 ch2nh2 c n h -1 1 1 4 482.276 0.80 1.00 1.17
34 bhf2 b h f -1 1 1 2 410.973 -1.29 -1.05 -1.09
35 h2o h o -1 2 1 232.974 -2.77 -2.76 -2.71
36 hf h f -1 1 1 141.640 -2.30 -2.30 -2.28
37 ch2ch c h -1 2 3 446.081 -0.53 -0.42 -0.19
38 oh o h -1 1 1 107.208 -1.02 -1.02 -1.00
39 propyne c h -1 3 4 705.605 -0.03 0.26 0.67
40 acetaldehyde c o h -1 2 1 4 677.864 -0.56 -0.11 0.04
41 allene c h -1 3 4 704.100 1.21 1.47 1.94
42 sif4 si f -1 1 4 577.780 -10.17 -9.64 -9.56
43 bf3 b f -1 1 3 470.973 -2.64 -2.47 -2.40
44 c2h3f c f h -1 2 1 3 573.892 -0.05 0.27 0.41
45 oxirane c o h -1 2 1 4 651.526 1.02 1.46 1.56
46 ch2f2 c f h -1 1 2 2 437.668 -0.74 -0.44 -0.50
47 alf3 al f -1 1 3 430.967 -9.08 -8.87 -8.65
48 bef2 be f -1 1 2 309.099 -3.58 -3.50 -3.42
49 ch2c c h -1 2 2 359.934 -0.36 -0.31 -0.06
50 n2h4 h n -1 4 2 438.281 0.79 0.99 1.12
51 ch2nh c n h -1 1 1 3 439.441 0.44 0.55 0.74
52 alf al f -1 1 1 163.780 -2.71 -2.71 -2.54
53 acetic c o h -1 2 2 4 804.017 -1.62 -0.92 -0.81
54 c2h2 c h -1 2 2 405.525 -0.46 -0.38 -0.19
55 h2co h c o -1 2 1 1 374.658 -0.36 -0.26 -0.17
56 h2cn h c n -1 2 1 1 343.749 1.07 1.12 1.30
57 bf b f -1 1 1 182.517 -1.04 -1.04 -0.96
58 becl2 be cl -1 1 2 225.274 -0.53 -0.29 0.30
59 t-hcoh c o h -1 1 1 2 322.477 -1.20 -1.14 -1.01
60 alcl3 al cl -1 1 3 312.651 -5.59 -4.87 -3.26
61 c-hcoh c o h -1 1 1 2 317.647 -1.15 -1.09 -0.97
62 alcl al cl -1 1 1 122.618 -1.53 -1.52 -0.70
63 ketene c o h -1 2 1 2 533.462 2.35 2.52 2.78
64 sif si f -1 1 1 142.710 -0.80 -0.80 -0.65
65 formic c o h -1 1 2 2 501.899 -0.75 -0.50 -0.42
66 hcnh c n h -1 1 1 2 336.249 1.61 1.66 1.84
67 glyoxal c o h -1 2 2 2 635.101 -0.29 0.19 0.34
68 hcof c o f h -1 1 1 1 1 403.743 0.06 0.21 0.28
69 nh2cl n cl h -1 1 1 2 248.059 0.28 0.39 0.62
70 cf4 c f -1 1 4 478.760 -2.04 -1.80 -1.72
71 hccf c f h -1 2 1 1 398.472 1.30 1.43 1.60
72 hcn h c n -1 1 1 1 313.418 0.53 0.57 0.70
73 hnc h c n -1 1 1 1 298.203 1.19 1.22 1.38
74 cch c h -1 2 1 266.163 -2.53 -2.49 -2.31
75 hco h c o -1 1 1 1 279.422 0.69 0.74 0.82
76 co c o -1 1 1 259.727 -0.79 -0.79 -0.70
77 oxirene c o h -1 2 1 2 456.072 0.77 1.03 1.17
78 f2co c o f -1 1 1 2 420.636 0.38 0.51 0.64
79 hocn c o n h -1 1 1 1 1 410.066 1.28 1.42 1.58
80 hooh h o -1 2 2 269.089 -2.67 -2.58 -2.54
81 t-n2h2 h n -1 2 2 296.534 1.02 1.07 1.22
82 hnco c o n h -1 1 1 1 1 434.737 3.57 3.68 3.87
83 c-n2h2 h n -1 2 2 291.135 1.03 1.06 1.23
84 cf2 c f -1 1 2 258.782 -0.30 -0.27 -0.17
85 co2 c o -1 1 2 390.141 1.53 1.58 1.73
86 fccf c f -1 2 2 386.087 2.76 2.94 3.10
87 dioxirane c o h -1 1 2 2 410.029 -0.02 0.20 0.27
88 cf c f -1 1 1 132.721 0.98 0.98 1.04
89 ssh s h -1 2 1 165.128 1.75 1.84 2.47
90 hocl h o cl -1 1 1 1 166.229 -1.26 -1.23 -1.06
91 nccn n c -1 2 2 502.037 3.76 3.92 4.31
92 n2 n -1 2 228.485 1.21 1.21 1.30
93 n2h n h -1 2 1 224.864 2.82 2.83 2.96
94 ocs o c s -1 1 1 1 335.747 3.07 3.14 3.55
95 sio si o -1 1 1 193.052 -2.38 -2.37 -2.16
96 clcn cl c n -1 1 1 1 285.447 1.94 2.09 2.41
97 hoo h o -1 1 2 175.533 -0.29 -0.26 -0.20
98 hcno c o n h -1 1 1 1 1 364.971 4.32 4.43 4.63
99 honc c o n h -1 1 1 1 1 350.149 1.76 1.93 2.08
100 hno h n o -1 1 1 1 205.890 -0.31 -0.29 -0.20
101 hof h o f -1 1 1 1 158.653 -1.93 -1.89 -1.86
102 c-hono h n o -1 1 1 2 312.219 0.23 0.32 0.45
103 t-hono h n o -1 1 1 2 312.649 0.06 0.14 0.28
104 cs2 c s -1 1 2 280.778 3.51 3.63 4.50
105 hnnn h n -1 1 3 331.785 6.71 6.81 7.02
106 cs c s -1 1 1 172.218 -0.83 -0.83 -0.52
107 cn c n -1 1 1 181.350 -1.47 -1.47 -1.35
108 so3 s o -1 1 3 346.943 -2.78 -2.58 -2.18
109 ccl2 c cl -1 1 2 177.357 -0.14 -0.05 0.63
110 bn3pi b n -1 1 1 105.815 0.98 0.98 1.14
111 so2 s o -1 1 2 260.621 -2.10 -2.03 -1.74
112 no n o -1 1 1 152.745 1.48 1.48 1.54
113 so s o -1 1 1 126.465 0.14 0.14 0.30
114 n2o n o -1 2 1 270.849 5.22 5.28 5.42
115 c-hooo h o -1 1 3 233.089 -2.32 -2.19 -2.13
116 s2 s -1 2 104.251 1.68 1.69 2.26
117 p4 p -1 4 290.578 11.14 11.16 15.22
118 cl2 cl -1 2 59.750 0.04 0.04 0.42
119 o2 o -1 2 120.824 -0.33 -0.33 -0.28
120 f2 f -1 2 39.042 -2.03 -2.02 -2.00
121 t-hooo h o -1 1 3 233.297 -4.55 -4.44 -4.37
122 s2o s o -1 2 1 208.781 -0.31 -0.21 0.55
123 p2 p -1 2 117.593 1.43 1.43 2.25
124 clf cl f -1 1 1 62.800 -0.10 -0.10 -0.01
125 no2 n o -1 1 2 227.882 3.49 3.52 3.66
126 clo cl o -1 1 1 65.447 0.26 0.26 0.39
127 s3 s -1 3 168.364 1.00 1.17 2.56
128 cl2o cl o -1 2 1 101.457 -0.36 -0.27 0.22
129 s4-c2v s -1 4 234.348 0.68 1.08 3.70
130 of o f -1 1 1 53.075 0.08 0.09 0.12
131 c2 c -1 2 147.023 -13.66 -13.66 -13.49
132 oclo o cl -1 2 1 128.120 -0.36 -0.29 -0.05
133 f2o f o -1 2 1 93.780 -1.27 -1.22 -1.18
134 b2 b -1 2 67.459 -6.21 -6.21 -5.89
135 fo2 f o -1 1 2 134.721 -9.03 -8.95 -8.91
136 cloo cl o -1 1 2 126.385 -5.92 -5.79 -5.64
137 foof f o -1 2 2 152.369 -2.04 -1.88 -1.85
138 o3 o -1 3 147.428 -3.26 -3.24 -3.13
139 bn b n -1 1 1 105.239 -6.19 -6.19 -6.03
140 be2 be -1 2 2.669 0.30 0.38 1.06
MD -0.54 -0.40 -0.15
MAD 1.83 1.79 1.86
RMSD 2.86 2.81 2.96