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W4-11 results

Density functional: PW6B95

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 -1.06 -1.06 -1.04
2 alh3 al h -1 1 3 213.169 -1.93 -1.83 -1.59
3 alh al h -1 1 1 73.570 -1.16 -1.16 -1.00
4 sih4 si h -1 1 4 324.945 -2.02 -1.72 -1.50
5 bh3 b h -1 1 3 281.287 0.78 0.85 0.98
6 bh b h -1 1 1 84.995 -2.12 -2.12 -2.04
7 ch2-trip c h -1 1 2 190.745 0.08 0.10 0.20
8 sih si h -1 1 1 73.921 -0.23 -0.23 -0.10
9 si2h6 si h -1 2 6 535.885 -3.07 -2.16 -1.19
10 ch3 c h -1 1 3 307.870 -0.26 -0.23 -0.07
11 ch4 c h -1 1 4 420.420 -0.35 -0.31 -0.09
12 b2h6 b h -1 2 6 607.023 4.68 5.26 5.61
13 sih3f si h f -1 1 3 1 382.753 -3.84 -3.37 -3.28
14 ph3 p h -1 1 3 242.267 1.20 1.27 1.57
15 c2h6 c h -1 2 6 713.080 -0.55 -0.03 0.25
16 propane c h -1 3 8 1007.909 -1.47 -0.20 0.11
17 ch2-sing c h -1 1 2 181.456 -2.95 -2.94 -2.83
18 ch c h -1 1 1 84.221 -0.93 -0.93 -0.87
19 h2s h s -1 2 1 183.913 -0.53 -0.51 -0.31
20 hs h s -1 1 1 87.731 0.36 0.36 0.46
21 c2h5f c h f -1 2 5 1 721.502 -0.38 0.39 0.48
22 ch3nh2 c n h -1 1 1 5 582.301 -0.02 0.36 0.61
23 ch3f c f h -1 1 1 3 422.959 -0.04 0.22 0.26
24 propene c h -1 3 6 861.578 0.00 0.77 1.29
25 nh3 n h -1 1 3 298.018 -0.67 -0.66 -0.51
26 ethanol c o h -1 2 1 6 811.241 -2.33 -1.39 -1.25
27 ch3nh c n h -1 1 1 4 474.629 2.30 2.53 2.82
28 c2h4 c h -1 2 4 564.095 0.05 0.30 0.65
29 methanol c o h -1 1 1 4 513.501 -1.71 -1.37 -1.26
30 hcl h cl -1 1 1 107.499 -1.01 -1.01 -0.93
31 nh2 n h -1 1 2 182.591 0.43 0.44 0.54
32 nh n h -1 1 1 83.096 1.32 1.32 1.36
33 ch2nh2 c n h -1 1 1 4 482.276 2.43 2.67 2.97
34 bhf2 b h f -1 1 1 2 410.973 -0.21 0.08 0.06
35 h2o h o -1 2 1 232.974 -3.27 -3.27 -3.19
36 hf h f -1 1 1 141.640 -2.62 -2.62 -2.60
37 ch2ch c h -1 2 3 446.081 1.26 1.41 1.74
38 oh o h -1 1 1 107.208 -0.86 -0.86 -0.83
39 propyne c h -1 3 4 705.605 0.43 0.78 1.36
40 acetaldehyde c o h -1 2 1 4 677.864 -0.13 0.42 0.70
41 allene c h -1 3 4 704.100 3.27 3.60 4.24
42 sif4 si f -1 1 4 577.780 -12.14 -11.49 -11.40
43 bf3 b f -1 1 3 470.973 -1.60 -1.39 -1.28
44 c2h3f c f h -1 2 1 3 573.892 1.20 1.60 1.84
45 oxirane c o h -1 2 1 4 651.526 1.96 2.50 2.72
46 ch2f2 c f h -1 1 2 2 437.668 -0.10 0.26 0.24
47 alf3 al f -1 1 3 430.967 -10.18 -9.93 -9.71
48 bef2 be f -1 1 2 309.099 -1.49 -1.39 -1.29
49 ch2c c h -1 2 2 359.934 0.48 0.54 0.88
50 n2h4 h n -1 4 2 438.281 0.83 1.08 1.31
51 ch2nh c n h -1 1 1 3 439.441 0.48 0.62 0.91
52 alf al f -1 1 1 163.780 -2.60 -2.60 -2.42
53 acetic c o h -1 2 2 4 804.017 -1.32 -0.46 -0.21
54 c2h2 c h -1 2 2 405.525 -0.84 -0.75 -0.49
55 h2co h c o -1 2 1 1 374.658 -0.66 -0.54 -0.39
56 h2cn h c n -1 2 1 1 343.749 2.49 2.55 2.81
57 bf b f -1 1 1 182.517 -0.70 -0.70 -0.60
58 becl2 be cl -1 1 2 225.274 1.50 1.80 2.40
59 t-hcoh c o h -1 1 1 2 322.477 -1.28 -1.21 -1.02
60 alcl3 al cl -1 1 3 312.651 -5.67 -4.78 -3.44
61 c-hcoh c o h -1 1 1 2 317.647 -1.16 -1.09 -0.90
62 alcl al cl -1 1 1 122.618 -1.29 -1.28 -0.58
63 ketene c o h -1 2 1 2 533.462 3.48 3.70 4.06
64 sif si f -1 1 1 142.710 -0.39 -0.39 -0.22
65 formic c o h -1 1 2 2 501.899 -0.93 -0.63 -0.47
66 hcnh c n h -1 1 1 2 336.249 2.52 2.58 2.84
67 glyoxal c o h -1 2 2 2 635.101 -0.94 -0.35 -0.09
68 hcof c o f h -1 1 1 1 1 403.743 0.15 0.35 0.46
69 nh2cl n cl h -1 1 1 2 248.059 0.26 0.39 0.70
70 cf4 c f -1 1 4 478.760 -1.59 -1.30 -1.14
71 hccf c f h -1 2 1 1 398.472 1.82 1.99 2.22
72 hcn h c n -1 1 1 1 313.418 -1.06 -1.02 -0.84
73 hnc h c n -1 1 1 1 298.203 0.66 0.69 0.90
74 cch c h -1 2 1 266.163 -2.24 -2.19 -1.96
75 hco h c o -1 1 1 1 279.422 1.06 1.12 1.24
76 co c o -1 1 1 259.727 -2.29 -2.29 -2.17
77 oxirene c o h -1 2 1 2 456.072 1.09 1.41 1.63
78 f2co c o f -1 1 1 2 420.636 0.84 1.01 1.20
79 hocn c o n h -1 1 1 1 1 410.066 0.30 0.48 0.70
80 hooh h o -1 2 2 269.089 -3.53 -3.42 -3.34
81 t-n2h2 h n -1 2 2 296.534 0.16 0.21 0.44
82 hnco c o n h -1 1 1 1 1 434.737 3.85 3.99 4.27
83 c-n2h2 h n -1 2 2 291.135 0.21 0.25 0.50
84 cf2 c f -1 1 2 258.782 0.33 0.37 0.51
85 co2 c o -1 1 2 390.141 0.96 1.02 1.22
86 fccf c f -1 2 2 386.087 4.14 4.36 4.57
87 dioxirane c o h -1 1 2 2 410.029 -1.15 -0.88 -0.75
88 cf c f -1 1 1 132.721 1.90 1.90 1.98
89 ssh s h -1 2 1 165.128 3.20 3.30 3.94
90 hocl h o cl -1 1 1 1 166.229 -1.56 -1.51 -1.30
91 nccn n c -1 2 2 502.037 1.28 1.47 1.98
92 n2 n -1 2 228.485 -1.64 -1.64 -1.52
93 n2h n h -1 2 1 224.864 3.18 3.19 3.37
94 ocs o c s -1 1 1 1 335.747 3.07 3.16 3.62
95 sio si o -1 1 1 193.052 -4.54 -4.54 -4.30
96 clcn cl c n -1 1 1 1 285.447 0.96 1.13 1.52
97 hoo h o -1 1 2 175.533 0.86 0.89 0.99
98 hcno c o n h -1 1 1 1 1 364.971 4.02 4.16 4.43
99 honc c o n h -1 1 1 1 1 350.149 1.38 1.59 1.81
100 hno h n o -1 1 1 1 205.890 -1.78 -1.76 -1.63
101 hof h o f -1 1 1 1 158.653 -2.65 -2.61 -2.55
102 c-hono h n o -1 1 1 2 312.219 -0.93 -0.82 -0.61
103 t-hono h n o -1 1 1 2 312.649 -1.15 -1.04 -0.83
104 cs2 c s -1 1 2 280.778 3.89 4.04 4.95
105 hnnn h n -1 1 3 331.785 5.50 5.63 5.93
106 cs c s -1 1 1 172.218 -2.22 -2.22 -1.88
107 cn c n -1 1 1 181.350 -3.35 -3.35 -3.20
108 so3 s o -1 1 3 346.943 -5.10 -4.85 -4.36
109 ccl2 c cl -1 1 2 177.357 0.99 1.10 1.84
110 bn3pi b n -1 1 1 105.815 -34.42 -34.42 -34.23
111 so2 s o -1 1 2 260.621 -4.22 -4.14 -3.79
112 no n o -1 1 1 152.745 0.70 0.70 0.79
113 so s o -1 1 1 126.465 1.93 1.93 2.12
114 n2o n o -1 2 1 270.849 2.97 3.05 3.25
115 c-hooo h o -1 1 3 233.089 -1.13 -0.98 -0.87
116 s2 s -1 2 104.251 4.07 4.07 4.63
117 p4 p -1 4 290.578 11.35 11.38 15.11
118 cl2 cl -1 2 59.750 0.57 0.57 0.97
119 o2 o -1 2 120.824 2.48 2.48 2.54
120 f2 f -1 2 39.042 -3.28 -3.28 -3.24
121 t-hooo h o -1 1 3 233.297 -2.13 -1.99 -1.87
122 s2o s o -1 2 1 208.781 -1.49 -1.36 -0.59
123 p2 p -1 2 117.593 -0.23 -0.23 0.52
124 clf cl f -1 1 1 62.800 0.02 0.03 0.14
125 no2 n o -1 1 2 227.882 3.06 3.10 3.29
126 clo cl o -1 1 1 65.447 2.13 2.13 2.29
127 s3 s -1 3 168.364 0.80 1.00 2.36
128 cl2o cl o -1 2 1 101.457 -0.70 -0.59 -0.03
129 s4-c2v s -1 4 234.348 -0.71 -0.22 2.35
130 of o f -1 1 1 53.075 1.01 1.01 1.06
131 c2 c -1 2 147.023 -25.52 -25.52 -25.31
132 oclo o cl -1 2 1 128.120 0.43 0.52 0.82
133 f2o f o -1 2 1 93.780 -1.94 -1.88 -1.81
134 b2 b -1 2 67.459 -5.27 -5.27 -4.93
135 fo2 f o -1 1 2 134.721 -2.06 -1.97 -1.90
136 cloo cl o -1 1 2 126.385 -0.06 0.10 0.29
137 foof f o -1 2 2 152.369 -3.60 -3.40 -3.33
138 o3 o -1 3 147.428 -10.13 -10.10 -9.94
139 bn b n -1 1 1 105.239 -15.32 -15.32 -15.13
140 be2 be -1 2 2.669 1.69 1.79 2.48
MD -0.82 -0.65 -0.36
MAD 2.43 2.42 2.50
RMSD 4.75 4.73 4.81