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W4-11 results

Density functional: B97-D3

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. D3(0) D3(BJ)
1 h2 h -1 2 109.493 2.58 2.79
2 alh3 al h -1 1 3 213.169 1.24 2.70
3 alh al h -1 1 1 73.570 0.30 1.11
4 sih4 si h -1 1 4 324.945 -0.69 1.33
5 bh3 b h -1 1 3 281.287 2.29 3.48
6 bh b h -1 1 1 84.995 0.17 0.76
7 ch2-trip c h -1 1 2 190.745 2.88 3.80
8 sih si h -1 1 1 73.921 0.82 1.62
9 si2h6 si h -1 2 6 535.885 -3.81 1.06
10 ch3 c h -1 1 3 307.870 2.19 3.71
11 ch4 c h -1 1 4 420.420 0.58 2.74
12 b2h6 b h -1 2 6 607.023 0.08 3.69
13 sih3f si h f -1 1 3 1 382.753 -3.21 -1.40
14 ph3 p h -1 1 3 242.267 -0.27 1.88
15 c2h6 c h -1 2 6 713.080 -0.97 3.01
16 propane c h -1 3 8 1007.909 -2.99 2.94
17 ch2-sing c h -1 1 2 181.456 -0.08 0.95
18 ch c h -1 1 1 84.221 1.37 1.90
19 h2s h s -1 2 1 183.913 -2.39 -0.93
20 hs h s -1 1 1 87.731 -0.26 0.44
21 c2h5f c h f -1 2 5 1 721.502 0.28 3.56
22 ch3nh2 c n h -1 1 1 5 582.301 -0.94 2.51
23 ch3f c f h -1 1 1 3 422.959 2.35 3.63
24 propene c h -1 3 6 861.578 -1.39 4.25
25 nh3 n h -1 1 3 298.018 -0.22 1.36
26 ethanol c o h -1 2 1 6 811.241 -3.14 0.87
27 ch3nh c n h -1 1 1 4 474.629 2.62 5.69
28 c2h4 c h -1 2 4 564.095 0.17 3.52
29 methanol c o h -1 1 1 4 513.501 -0.93 1.16
30 hcl h cl -1 1 1 107.499 -1.60 -0.96
31 nh2 n h -1 1 2 182.591 1.68 2.66
32 nh n h -1 1 1 83.096 2.67 3.10
33 ch2nh2 c n h -1 1 1 4 482.276 2.58 5.71
34 bhf2 b h f -1 1 1 2 410.973 -0.39 0.33
35 h2o h o -1 2 1 232.974 -1.48 -0.70
36 hf h f -1 1 1 141.640 0.87 1.12
37 ch2ch c h -1 2 3 446.081 3.19 5.97
38 oh o h -1 1 1 107.208 -0.18 0.15
39 propyne c h -1 3 4 705.605 -1.53 3.07
40 acetaldehyde c o h -1 2 1 4 677.864 0.29 3.97
41 allene c h -1 3 4 704.100 2.58 7.49
42 sif4 si f -1 1 4 577.780 -15.92 -14.09
43 bf3 b f -1 1 3 470.973 -3.68 -2.52
44 c2h3f c f h -1 2 1 3 573.892 2.44 5.41
45 oxirane c o h -1 2 1 4 651.526 -0.02 3.04
46 ch2f2 c f h -1 1 2 2 437.668 2.95 3.92
47 alf3 al f -1 1 3 430.967 -8.94 -7.53
48 bef2 be f -1 1 2 309.099 -0.58 0.35
49 ch2c c h -1 2 2 359.934 1.52 4.04
50 n2h4 h n -1 4 2 438.281 -0.17 2.82
51 ch2nh c n h -1 1 1 3 439.441 0.59 3.32
52 alf al f -1 1 1 163.780 -2.48 -1.70
53 acetic c o h -1 2 2 4 804.017 -2.24 2.13
54 c2h2 c h -1 2 2 405.525 -0.63 1.38
55 h2co h c o -1 2 1 1 374.658 1.48 2.97
56 h2cn h c n -1 2 1 1 343.749 3.28 5.45
57 bf b f -1 1 1 182.517 -0.05 0.58
58 becl2 be cl -1 1 2 225.274 -5.96 -3.42
59 t-hcoh c o h -1 1 1 2 322.477 0.52 2.26
60 alcl3 al cl -1 1 3 312.651 -17.71 -13.86
61 c-hcoh c o h -1 1 1 2 317.647 1.14 2.85
62 alcl al cl -1 1 1 122.618 -5.55 -3.68
63 ketene c o h -1 2 1 2 533.462 4.52 7.53
64 sif si f -1 1 1 142.710 -0.05 0.77
65 formic c o h -1 1 2 2 501.899 0.44 2.56
66 hcnh c n h -1 1 1 2 336.249 4.01 6.18
67 glyoxal c o h -1 2 2 2 635.101 0.74 3.90
68 hcof c o f h -1 1 1 1 1 403.743 3.50 4.85
69 nh2cl n cl h -1 1 1 2 248.059 -1.40 0.95
70 cf4 c f -1 1 4 478.760 -0.36 1.48
71 hccf c f h -1 2 1 1 398.472 3.11 5.04
72 hcn h c n -1 1 1 1 313.418 -1.20 0.19
73 hnc h c n -1 1 1 1 298.203 -0.43 1.19
74 cch c h -1 2 1 266.163 -0.53 1.10
75 hco h c o -1 1 1 1 279.422 3.79 4.86
76 co c o -1 1 1 259.727 -2.30 -1.50
77 oxirene c o h -1 2 1 2 456.072 1.75 4.23
78 f2co c o f -1 1 1 2 420.636 3.55 5.28
79 hocn c o n h -1 1 1 1 1 410.066 -0.12 1.98
80 hooh h o -1 2 2 269.089 0.77 1.91
81 t-n2h2 h n -1 2 2 296.534 0.82 2.98
82 hnco c o n h -1 1 1 1 1 434.737 5.19 7.48
83 c-n2h2 h n -1 2 2 291.135 1.42 3.60
84 cf2 c f -1 1 2 258.782 4.71 5.84
85 co2 c o -1 1 2 390.141 3.26 4.75
86 fccf c f -1 2 2 386.087 6.41 8.25
87 dioxirane c o h -1 1 2 2 410.029 1.42 3.23
88 cf c f -1 1 1 132.721 5.71 6.31
89 ssh s h -1 2 1 165.128 -1.75 0.96
90 hocl h o cl -1 1 1 1 166.229 -1.27 0.20
91 nccn n c -1 2 2 502.037 0.42 3.65
92 n2 n -1 2 228.485 -3.31 -2.44
93 n2h n h -1 2 1 224.864 4.06 5.59
94 ocs o c s -1 1 1 1 335.747 1.95 4.36
95 sio si o -1 1 1 193.052 -3.79 -2.69
96 clcn cl c n -1 1 1 1 285.447 -1.32 0.95
97 hoo h o -1 1 2 175.533 5.86 6.78
98 hcno c o n h -1 1 1 1 1 364.971 10.11 12.31
99 honc c o n h -1 1 1 1 1 350.149 2.54 4.72
100 hno h n o -1 1 1 1 205.890 1.64 2.82
101 hof h o f -1 1 1 1 158.653 4.09 4.75
102 c-hono h n o -1 1 1 2 312.219 6.18 8.13
103 t-hono h n o -1 1 1 2 312.649 6.50 8.53
104 cs2 c s -1 1 2 280.778 0.05 3.66
105 hnnn h n -1 1 3 331.785 10.25 12.89
106 cs c s -1 1 1 172.218 -2.88 -1.27
107 cn c n -1 1 1 181.350 1.37 2.41
108 so3 s o -1 1 3 346.943 -4.47 -1.33
109 ccl2 c cl -1 1 2 177.357 -0.18 3.18
110 bn3pi b n -1 1 1 105.815 -35.38 -34.27
111 so2 s o -1 1 2 260.621 -3.22 -1.16
112 no n o -1 1 1 152.745 2.77 3.45
113 so s o -1 1 1 126.465 3.03 4.08
114 n2o n o -1 2 1 270.849 10.38 12.01
115 c-hooo h o -1 1 3 233.089 13.44 14.75
116 s2 s -1 2 104.251 0.27 2.26
117 p4 p -1 4 290.578 -18.03 -6.42
118 cl2 cl -1 2 59.750 -3.16 -1.50
119 o2 o -1 2 120.824 9.79 10.34
120 f2 f -1 2 39.042 6.35 6.69
121 t-hooo h o -1 1 3 233.297 14.46 15.83
122 s2o s o -1 2 1 208.781 -2.65 0.57
123 p2 p -1 2 117.593 -5.48 -3.13
124 clf cl f -1 1 1 62.800 2.16 2.90
125 no2 n o -1 1 2 227.882 13.58 15.12
126 clo cl o -1 1 1 65.447 4.32 5.28
127 s3 s -1 3 168.364 -4.35 0.23
128 cl2o cl o -1 2 1 101.457 -0.71 1.93
129 s4-c2v s -1 4 234.348 -6.45 1.86
130 of o f -1 1 1 53.075 8.36 8.78
131 c2 c -1 2 147.023 -14.32 -13.06
132 oclo o cl -1 2 1 128.120 9.71 11.63
133 f2o f o -1 2 1 93.780 12.15 12.91
134 b2 b -1 2 67.459 0.84 2.35
135 fo2 f o -1 1 2 134.721 18.92 19.73
136 cloo cl o -1 1 2 126.385 14.46 15.83
137 foof f o -1 2 2 152.369 25.55 26.72
138 o3 o -1 3 147.428 10.08 11.34
139 bn b n -1 1 1 105.239 -7.80 -6.69
140 be2 be -1 2 2.669 3.90 6.46
MD 0.89 2.93
MAD 4.00 4.73
RMSD 6.57 6.87