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W4-11 results

Density functional: B97-2

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 -3.86 -3.86 -3.76
2 alh3 al h -1 1 3 213.169 -5.10 -4.80 -1.81
3 alh al h -1 1 1 73.570 -2.00 -2.00 -0.38
4 sih4 si h -1 1 4 324.945 -6.58 -5.73 -2.24
5 bh3 b h -1 1 3 281.287 -2.11 -1.90 -0.64
6 bh b h -1 1 1 84.995 -2.25 -2.24 -1.65
7 ch2-trip c h -1 1 2 190.745 -2.20 -2.14 -1.38
8 sih si h -1 1 1 73.921 -0.81 -0.81 0.45
9 si2h6 si h -1 2 6 535.885 -9.05 -6.59 9.02
10 ch3 c h -1 1 3 307.870 -2.76 -2.66 -1.47
11 ch4 c h -1 1 4 420.420 -3.98 -3.85 -2.27
12 b2h6 b h -1 2 6 607.023 -5.53 -3.91 1.08
13 sih3f si h f -1 1 3 1 382.753 -7.81 -6.48 -2.98
14 ph3 p h -1 1 3 242.267 -1.72 -1.51 1.31
15 c2h6 c h -1 2 6 713.080 -5.29 -3.84 -0.18
16 propane c h -1 3 8 1007.909 -7.64 -4.21 1.75
17 ch2-sing c h -1 1 2 181.456 -3.21 -3.19 -2.39
18 ch c h -1 1 1 84.221 -1.06 -1.06 -0.63
19 h2s h s -1 2 1 183.913 -2.38 -2.34 -0.65
20 hs h s -1 1 1 87.731 -0.35 -0.35 0.49
21 c2h5f c h f -1 2 5 1 721.502 -4.19 -2.06 1.33
22 ch3nh2 c n h -1 1 1 5 582.301 -4.01 -2.95 -0.00
23 ch3f c f h -1 1 1 3 422.959 -2.47 -1.72 -0.49
24 propene c h -1 3 6 861.578 -3.88 -1.81 4.31
25 nh3 n h -1 1 3 298.018 -3.33 -3.30 -2.30
26 ethanol c o h -1 2 1 6 811.241 -7.00 -4.44 -0.35
27 ch3nh c n h -1 1 1 4 474.629 -0.35 0.31 3.07
28 c2h4 c h -1 2 4 564.095 -2.61 -1.93 1.51
29 methanol c o h -1 1 1 4 513.501 -4.93 -3.98 -2.04
30 hcl h cl -1 1 1 107.499 -1.75 -1.75 -1.08
31 nh2 n h -1 1 2 182.591 -1.22 -1.21 -0.56
32 nh n h -1 1 1 83.096 0.27 0.27 0.57
33 ch2nh2 c n h -1 1 1 4 482.276 -0.52 0.15 2.98
34 bhf2 b h f -1 1 1 2 410.973 -2.57 -1.73 -0.53
35 h2o h o -1 2 1 232.974 -4.92 -4.91 -4.43
36 hf h f -1 1 1 141.640 -3.15 -3.15 -3.00
37 ch2ch c h -1 2 3 446.081 -0.11 0.29 3.29
38 oh o h -1 1 1 107.208 -1.83 -1.83 -1.62
39 propyne c h -1 3 4 705.605 -1.49 -0.55 4.71
40 acetaldehyde c o h -1 2 1 4 677.864 -1.78 -0.26 3.71
41 allene c h -1 3 4 704.100 1.67 2.53 8.17
42 sif4 si f -1 1 4 577.780 -14.70 -12.86 -8.08
43 bf3 b f -1 1 3 470.973 -3.23 -2.64 -0.82
44 c2h3f c f h -1 2 1 3 573.892 -0.31 0.79 4.15
45 oxirane c o h -1 2 1 4 651.526 -0.29 1.22 4.85
46 ch2f2 c f h -1 1 2 2 437.668 -1.20 -0.17 1.12
47 alf3 al f -1 1 3 430.967 -10.67 -9.95 -5.86
48 bef2 be f -1 1 2 309.099 -2.88 -2.61 -1.28
49 ch2c c h -1 2 2 359.934 0.27 0.44 3.31
50 n2h4 h n -1 4 2 438.281 -2.16 -1.46 0.84
51 ch2nh c n h -1 1 1 3 439.441 -1.21 -0.83 1.74
52 alf al f -1 1 1 163.780 -3.56 -3.55 -1.42
53 acetic c o h -1 2 2 4 804.017 -2.65 -0.31 4.52
54 c2h2 c h -1 2 2 405.525 -1.83 -1.58 0.85
55 h2co h c o -1 2 1 1 374.658 -1.13 -0.78 0.77
56 h2cn h c n -1 2 1 1 343.749 1.80 1.96 4.11
57 bf b f -1 1 1 182.517 -0.95 -0.95 -0.12
58 becl2 be cl -1 1 2 225.274 1.21 2.04 9.51
59 t-hcoh c o h -1 1 1 2 322.477 -1.83 -1.62 -0.00
60 alcl3 al cl -1 1 3 312.651 -5.64 -3.12 19.44
61 c-hcoh c o h -1 1 1 2 317.647 -1.71 -1.50 0.15
62 alcl al cl -1 1 1 122.618 -1.66 -1.63 9.70
63 ketene c o h -1 2 1 2 533.462 4.23 4.81 8.37
64 sif si f -1 1 1 142.710 -1.00 -1.00 0.73
65 formic c o h -1 1 2 2 501.899 -0.80 0.06 2.41
66 hcnh c n h -1 1 1 2 336.249 1.83 1.99 4.12
67 glyoxal c o h -1 2 2 2 635.101 0.42 2.09 6.28
68 hcof c o f h -1 1 1 1 1 403.743 1.26 1.81 3.48
69 nh2cl n cl h -1 1 1 2 248.059 -1.11 -0.75 2.31
70 cf4 c f -1 1 4 478.760 0.20 1.04 3.34
71 hccf c f h -1 2 1 1 398.472 2.36 2.79 5.33
72 hcn h c n -1 1 1 1 313.418 -1.21 -1.09 0.48
73 hnc h c n -1 1 1 1 298.203 0.28 0.38 2.15
74 cch c h -1 2 1 266.163 -2.46 -2.32 -0.13
75 hco h c o -1 1 1 1 279.422 1.39 1.55 2.73
76 co c o -1 1 1 259.727 -1.31 -1.31 -0.37
77 oxirene c o h -1 2 1 2 456.072 0.95 1.86 4.97
78 f2co c o f -1 1 1 2 420.636 3.61 4.08 6.20
79 hocn c o n h -1 1 1 1 1 410.066 1.29 1.79 4.18
80 hooh h o -1 2 2 269.089 -4.45 -4.14 -3.22
81 t-n2h2 h n -1 2 2 296.534 -0.21 -0.05 1.72
82 hnco c o n h -1 1 1 1 1 434.737 5.95 6.33 8.94
83 c-n2h2 h n -1 2 2 291.135 -0.12 0.01 1.84
84 cf2 c f -1 1 2 258.782 2.01 2.12 3.33
85 co2 c o -1 1 2 390.141 4.47 4.63 6.45
86 fccf c f -1 2 2 386.087 6.06 6.66 9.31
87 dioxirane c o h -1 1 2 2 410.029 -1.32 -0.54 1.56
88 cf c f -1 1 1 132.721 3.11 3.11 3.74
89 ssh s h -1 2 1 165.128 3.02 3.32 11.67
90 hocl h o cl -1 1 1 1 166.229 -2.21 -2.08 -0.11
91 nccn n c -1 2 2 502.037 4.10 4.64 9.25
92 n2 n -1 2 228.485 -0.63 -0.63 0.26
93 n2h n h -1 2 1 224.864 3.57 3.61 4.96
94 ocs o c s -1 1 1 1 335.747 5.91 6.16 10.98
95 sio si o -1 1 1 193.052 -4.61 -4.61 -1.93
96 clcn cl c n -1 1 1 1 285.447 2.92 3.42 7.67
97 hoo h o -1 1 2 175.533 1.70 1.77 2.54
98 hcno c o n h -1 1 1 1 1 364.971 6.79 7.15 9.71
99 honc c o n h -1 1 1 1 1 350.149 2.48 3.08 5.51
100 hno h n o -1 1 1 1 205.890 -0.76 -0.68 0.35
101 hof h o f -1 1 1 1 158.653 -2.50 -2.38 -1.84
102 c-hono h n o -1 1 1 2 312.219 1.88 2.20 4.09
103 t-hono h n o -1 1 1 2 312.649 1.84 2.13 3.97
104 cs2 c s -1 1 2 280.778 6.54 6.95 15.78
105 hnnn h n -1 1 3 331.785 8.65 9.02 11.61
106 cs c s -1 1 1 172.218 -0.61 -0.61 3.23
107 cn c n -1 1 1 181.350 -1.50 -1.50 -0.20
108 so3 s o -1 1 3 346.943 -1.68 -0.97 4.84
109 ccl2 c cl -1 1 2 177.357 3.53 3.84 11.28
110 bn3pi b n -1 1 1 105.815 2.08 2.08 3.86
111 so2 s o -1 1 2 260.621 -2.81 -2.56 1.17
112 no n o -1 1 1 152.745 2.51 2.51 3.17
113 so s o -1 1 1 126.465 2.86 2.86 4.70
114 n2o n o -1 2 1 270.849 8.24 8.45 10.23
115 c-hooo h o -1 1 3 233.089 1.82 2.27 3.60
116 s2 s -1 2 104.251 5.27 5.28 12.79
117 p4 p -1 4 290.578 13.49 13.57 65.71
118 cl2 cl -1 2 59.750 0.48 0.50 5.10
119 o2 o -1 2 120.824 6.30 6.30 6.80
120 f2 f -1 2 39.042 -1.81 -1.80 -1.55
121 t-hooo h o -1 1 3 233.297 1.34 1.74 3.04
122 s2o s o -1 2 1 208.781 0.44 0.80 10.56
123 p2 p -1 2 117.593 1.70 1.70 12.91
124 clf cl f -1 1 1 62.800 0.13 0.14 1.15
125 no2 n o -1 1 2 227.882 8.72 8.83 10.39
126 clo cl o -1 1 1 65.447 3.07 3.08 4.57
127 s3 s -1 3 168.364 2.69 3.28 19.64
128 cl2o cl o -1 2 1 101.457 -0.62 -0.31 4.76
129 s4-c2v s -1 4 234.348 1.02 2.42 30.46
130 of o f -1 1 1 53.075 2.73 2.73 3.08
131 c2 c -1 2 147.023 -22.70 -22.70 -20.76
132 oclo o cl -1 2 1 128.120 4.53 4.80 7.88
133 f2o f o -1 2 1 93.780 0.91 1.08 1.77
134 b2 b -1 2 67.459 -4.41 -4.41 -0.45
135 fo2 f o -1 1 2 134.721 3.12 3.39 4.21
136 cloo cl o -1 1 2 126.385 3.99 4.46 6.56
137 foof f o -1 2 2 152.369 2.69 3.24 4.40
138 o3 o -1 3 147.428 -3.66 -3.57 -2.34
139 bn b n -1 1 1 105.239 -14.51 -14.51 -12.73
140 be2 be -1 2 2.669 2.71 2.99 10.59
MD -0.60 -0.13 3.40
MAD 3.18 3.03 4.85
RMSD 4.48 4.30 8.50