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W4-11 results

Density functional: B97-1

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 -4.71 -4.71 -4.67
2 alh3 al h -1 1 3 213.169 -5.76 -5.56 -4.69
3 alh al h -1 1 1 73.570 -2.28 -2.28 -1.77
4 sih4 si h -1 1 4 324.945 -7.19 -6.63 -5.75
5 bh3 b h -1 1 3 281.287 -1.96 -1.82 -1.45
6 bh b h -1 1 1 84.995 -2.46 -2.46 -2.26
7 ch2-trip c h -1 1 2 190.745 -2.99 -2.96 -2.70
8 sih si h -1 1 1 73.921 -1.05 -1.05 -0.64
9 si2h6 si h -1 2 6 535.885 -10.25 -8.63 -4.22
10 ch3 c h -1 1 3 307.870 -3.71 -3.64 -3.24
11 ch4 c h -1 1 4 420.420 -5.46 -5.37 -4.84
12 b2h6 b h -1 2 6 607.023 -4.87 -3.80 -2.51
13 sih3f si h f -1 1 3 1 382.753 -8.30 -7.42 -6.70
14 ph3 p h -1 1 3 242.267 -2.29 -2.15 -1.26
15 c2h6 c h -1 2 6 713.080 -7.37 -6.40 -5.47
16 propane c h -1 3 8 1007.909 -10.14 -7.86 -6.52
17 ch2-sing c h -1 1 2 181.456 -3.62 -3.60 -3.32
18 ch c h -1 1 1 84.221 -1.02 -1.02 -0.87
19 h2s h s -1 2 1 183.913 -3.63 -3.60 -3.05
20 hs h s -1 1 1 87.731 -0.82 -0.82 -0.54
21 c2h5f c h f -1 2 5 1 721.502 -5.66 -4.25 -3.61
22 ch3nh2 c n h -1 1 1 5 582.301 -3.72 -3.01 -2.23
23 ch3f c f h -1 1 1 3 422.959 -3.43 -2.93 -2.71
24 propene c h -1 3 6 861.578 -6.26 -4.90 -3.19
25 nh3 n h -1 1 3 298.018 -2.59 -2.57 -2.21
26 ethanol c o h -1 2 1 6 811.241 -7.70 -6.00 -5.19
27 ch3nh c n h -1 1 1 4 474.629 0.48 0.92 1.73
28 c2h4 c h -1 2 4 564.095 -4.34 -3.89 -2.87
29 methanol c o h -1 1 1 4 513.501 -5.17 -4.54 -4.11
30 hcl h cl -1 1 1 107.499 -2.80 -2.80 -2.57
31 nh2 n h -1 1 2 182.591 0.23 0.24 0.47
32 nh n h -1 1 1 83.096 1.43 1.43 1.53
33 ch2nh2 c n h -1 1 1 4 482.276 0.12 0.57 1.40
34 bhf2 b h f -1 1 1 2 410.973 -1.55 -0.99 -0.84
35 h2o h o -1 2 1 232.974 -4.85 -4.84 -4.67
36 hf h f -1 1 1 141.640 -3.92 -3.92 -3.86
37 ch2ch c h -1 2 3 446.081 -1.52 -1.26 -0.32
38 oh o h -1 1 1 107.208 -1.09 -1.09 -1.01
39 propyne c h -1 3 4 705.605 -4.12 -3.51 -1.83
40 acetaldehyde c o h -1 2 1 4 677.864 -2.43 -1.43 -0.42
41 allene c h -1 3 4 704.100 -0.70 -0.14 1.70
42 sif4 si f -1 1 4 577.780 -14.87 -13.65 -12.69
43 bf3 b f -1 1 3 470.973 -2.02 -1.63 -1.19
44 c2h3f c f h -1 2 1 3 573.892 -1.68 -0.95 -0.07
45 oxirane c o h -1 2 1 4 651.526 -3.00 -2.01 -1.15
46 ch2f2 c f h -1 1 2 2 437.668 -1.78 -1.10 -0.95
47 alf3 al f -1 1 3 430.967 -11.00 -10.53 -9.48
48 bef2 be f -1 1 2 309.099 -1.17 -0.99 -0.63
49 ch2c c h -1 2 2 359.934 -0.44 -0.33 0.60
50 n2h4 h n -1 4 2 438.281 0.41 0.87 1.52
51 ch2nh c n h -1 1 1 3 439.441 -0.63 -0.38 0.42
52 alf al f -1 1 1 163.780 -3.22 -3.21 -2.57
53 acetic c o h -1 2 2 4 804.017 -2.48 -0.93 0.20
54 c2h2 c h -1 2 2 405.525 -3.51 -3.34 -2.58
55 h2co h c o -1 2 1 1 374.658 -1.10 -0.86 -0.43
56 h2cn h c n -1 2 1 1 343.749 2.81 2.92 3.62
57 bf b f -1 1 1 182.517 -0.28 -0.28 -0.01
58 becl2 be cl -1 1 2 225.274 2.97 3.52 5.73
59 t-hcoh c o h -1 1 1 2 322.477 -1.05 -0.91 -0.40
60 alcl3 al cl -1 1 3 312.651 -4.93 -3.26 2.99
61 c-hcoh c o h -1 1 1 2 317.647 -0.89 -0.75 -0.23
62 alcl al cl -1 1 1 122.618 -1.22 -1.20 2.02
63 ketene c o h -1 2 1 2 533.462 3.20 3.58 4.68
64 sif si f -1 1 1 142.710 -0.75 -0.75 -0.21
65 formic c o h -1 1 2 2 501.899 -0.02 0.56 1.14
66 hcnh c n h -1 1 1 2 336.249 2.89 2.99 3.69
67 glyoxal c o h -1 2 2 2 635.101 1.55 2.66 3.68
68 hcof c o f h -1 1 1 1 1 403.743 1.29 1.66 2.07
69 nh2cl n cl h -1 1 1 2 248.059 0.57 0.82 1.75
70 cf4 c f -1 1 4 478.760 -0.15 0.41 0.97
71 hccf c f h -1 2 1 1 398.472 0.37 0.65 1.41
72 hcn h c n -1 1 1 1 313.418 -0.42 -0.34 0.16
73 hnc h c n -1 1 1 1 298.203 1.60 1.66 2.24
74 cch c h -1 2 1 266.163 -4.18 -4.09 -3.40
75 hco h c o -1 1 1 1 279.422 2.08 2.19 2.54
76 co c o -1 1 1 259.727 -0.43 -0.43 -0.12
77 oxirene c o h -1 2 1 2 456.072 -0.95 -0.34 0.46
78 f2co c o f -1 1 1 2 420.636 3.37 3.68 4.28
79 hocn c o n h -1 1 1 1 1 410.066 2.27 2.60 3.30
80 hooh h o -1 2 2 269.089 -2.25 -2.05 -1.80
81 t-n2h2 h n -1 2 2 296.534 2.17 2.27 2.86
82 hnco c o n h -1 1 1 1 1 434.737 6.33 6.59 7.39
83 c-n2h2 h n -1 2 2 291.135 2.27 2.35 2.96
84 cf2 c f -1 1 2 258.782 2.40 2.47 2.86
85 co2 c o -1 1 2 390.141 4.32 4.43 5.00
86 fccf c f -1 2 2 386.087 3.73 4.13 4.87
87 dioxirane c o h -1 1 2 2 410.029 -0.47 0.05 0.55
88 cf c f -1 1 1 132.721 3.50 3.50 3.71
89 ssh s h -1 2 1 165.128 2.04 2.24 4.69
90 hocl h o cl -1 1 1 1 166.229 -1.05 -0.96 -0.33
91 nccn n c -1 2 2 502.037 5.94 6.30 7.79
92 n2 n -1 2 228.485 1.17 1.17 1.47
93 n2h n h -1 2 1 224.864 5.81 5.84 6.30
94 ocs o c s -1 1 1 1 335.747 5.16 5.32 6.84
95 sio si o -1 1 1 193.052 -3.15 -3.15 -2.33
96 clcn cl c n -1 1 1 1 285.447 2.67 3.00 4.30
97 hoo h o -1 1 2 175.533 3.63 3.69 3.94
98 hcno c o n h -1 1 1 1 1 364.971 6.74 6.98 7.78
99 honc c o n h -1 1 1 1 1 350.149 4.46 4.86 5.56
100 hno h n o -1 1 1 1 205.890 1.05 1.10 1.44
101 hof h o f -1 1 1 1 158.653 -0.75 -0.67 -0.51
102 c-hono h n o -1 1 1 2 312.219 4.38 4.60 5.17
103 t-hono h n o -1 1 1 2 312.649 4.39 4.58 5.16
104 cs2 c s -1 1 2 280.778 4.54 4.82 7.83
105 hnnn h n -1 1 3 331.785 10.26 10.51 11.33
106 cs c s -1 1 1 172.218 -1.46 -1.46 -0.29
107 cn c n -1 1 1 181.350 -0.67 -0.67 -0.24
108 so3 s o -1 1 3 346.943 -1.17 -0.70 0.99
109 ccl2 c cl -1 1 2 177.357 3.28 3.49 5.94
110 bn3pi b n -1 1 1 105.815 5.71 5.71 6.28
111 so2 s o -1 1 2 260.621 -1.02 -0.85 0.28
112 no n o -1 1 1 152.745 4.05 4.06 4.28
113 so s o -1 1 1 126.465 3.75 3.75 4.33
114 n2o n o -1 2 1 270.849 8.38 8.52 9.08
115 c-hooo h o -1 1 3 233.089 5.46 5.76 6.11
116 s2 s -1 2 104.251 3.80 3.81 6.01
117 p4 p -1 4 290.578 -0.14 -0.09 15.38
118 cl2 cl -1 2 59.750 1.07 1.09 2.49
119 o2 o -1 2 120.824 6.49 6.49 6.66
120 f2 f -1 2 39.042 -0.38 -0.38 -0.29
121 t-hooo h o -1 1 3 233.297 4.83 5.09 5.46
122 s2o s o -1 2 1 208.781 0.30 0.54 3.45
123 p2 p -1 2 117.593 0.70 0.71 3.90
124 clf cl f -1 1 1 62.800 0.64 0.65 0.98
125 no2 n o -1 1 2 227.882 9.60 9.67 10.18
126 clo cl o -1 1 1 65.447 3.97 3.97 4.45
127 s3 s -1 3 168.364 1.18 1.58 6.65
128 cl2o cl o -1 2 1 101.457 2.02 2.23 3.98
129 s4-c2v s -1 4 234.348 0.61 1.54 10.76
130 of o f -1 1 1 53.075 4.49 4.49 4.61
131 c2 c -1 2 147.023 -24.99 -24.99 -24.36
132 oclo o cl -1 2 1 128.120 4.25 4.43 5.36
133 f2o f o -1 2 1 93.780 4.05 4.16 4.36
134 b2 b -1 2 67.459 -5.21 -5.21 -4.01
135 fo2 f o -1 1 2 134.721 5.40 5.58 5.79
136 cloo cl o -1 1 2 126.385 6.44 6.75 7.39
137 foof f o -1 2 2 152.369 7.20 7.56 7.84
138 o3 o -1 3 147.428 -0.56 -0.50 -0.09
139 bn b n -1 1 1 105.239 -10.94 -10.94 -10.37
140 be2 be -1 2 2.669 3.44 3.63 6.13
MD -0.37 -0.06 0.97
MAD 3.46 3.35 3.67
RMSD 4.75 4.60 4.98