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W4-11 results

Density functional: SOGGA11X

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(BJ)
1 h2 h -1 2 109.493 -3.61 -3.57
2 alh3 al h -1 1 3 213.169 -3.69 -2.58
3 alh al h -1 1 1 73.570 -2.08 -1.55
4 sih4 si h -1 1 4 324.945 -4.63 -3.06
5 bh3 b h -1 1 3 281.287 -0.26 0.33
6 bh b h -1 1 1 84.995 -2.01 -1.78
7 ch2-trip c h -1 1 2 190.745 -3.03 -2.70
8 sih si h -1 1 1 73.921 -1.21 -0.77
9 si2h6 si h -1 2 6 535.885 -6.09 -0.10
10 ch3 c h -1 1 3 307.870 -2.24 -1.70
11 ch4 c h -1 1 4 420.420 -2.69 -1.96
12 b2h6 b h -1 2 6 607.023 -0.76 1.89
13 sih3f si h f -1 1 3 1 382.753 -8.53 -6.81
14 ph3 p h -1 1 3 242.267 -1.07 0.06
15 c2h6 c h -1 2 6 713.080 -2.67 -0.47
16 propane c h -1 3 8 1007.909 -3.50 0.68
17 ch2-sing c h -1 1 2 181.456 -2.13 -1.79
18 ch c h -1 1 1 84.221 -0.46 -0.28
19 h2s h s -1 2 1 183.913 -2.15 -1.50
20 hs h s -1 1 1 87.731 -0.34 -0.03
21 c2h5f c h f -1 2 5 1 721.502 -4.38 -2.01
22 ch3nh2 c n h -1 1 1 5 582.301 -1.63 0.10
23 ch3f c f h -1 1 1 3 422.959 -4.02 -3.19
24 propene c h -1 3 6 861.578 -2.82 0.69
25 nh3 n h -1 1 3 298.018 -2.16 -1.71
26 ethanol c o h -1 2 1 6 811.241 -5.86 -2.95
27 ch3nh c n h -1 1 1 4 474.629 1.72 3.16
28 c2h4 c h -1 2 4 564.095 -2.74 -1.06
29 methanol c o h -1 1 1 4 513.501 -5.26 -4.03
30 hcl h cl -1 1 1 107.499 -2.11 -1.86
31 nh2 n h -1 1 2 182.591 0.39 0.67
32 nh n h -1 1 1 83.096 1.25 1.37
33 ch2nh2 c n h -1 1 1 4 482.276 0.05 1.52
34 bhf2 b h f -1 1 1 2 410.973 -6.88 -6.08
35 h2o h o -1 2 1 232.974 -6.40 -6.19
36 hf h f -1 1 1 141.640 -5.92 -5.86
37 ch2ch c h -1 2 3 446.081 -1.84 -0.48
38 oh o h -1 1 1 107.208 -1.94 -1.84
39 propyne c h -1 3 4 705.605 -3.52 -0.93
40 acetaldehyde c o h -1 2 1 4 677.864 -3.69 -1.38
41 allene c h -1 3 4 704.100 -1.08 1.63
42 sif4 si f -1 1 4 577.780 -23.27 -20.95
43 bf3 b f -1 1 3 470.973 -10.28 -9.34
44 c2h3f c f h -1 2 1 3 573.892 -3.92 -2.10
45 oxirane c o h -1 2 1 4 651.526 -1.90 0.22
46 ch2f2 c f h -1 1 2 2 437.668 -5.51 -4.54
47 alf3 al f -1 1 3 430.967 -18.14 -16.58
48 bef2 be f -1 1 2 309.099 -8.35 -7.75
49 ch2c c h -1 2 2 359.934 -0.96 0.20
50 n2h4 h n -1 4 2 438.281 -0.13 1.17
51 ch2nh c n h -1 1 1 3 439.441 -1.32 -0.12
52 alf al f -1 1 1 163.780 -6.51 -5.87
53 acetic c o h -1 2 2 4 804.017 -6.30 -3.25
54 c2h2 c h -1 2 2 405.525 -4.72 -3.68
55 h2co h c o -1 2 1 1 374.658 -4.09 -3.32
56 h2cn h c n -1 2 1 1 343.749 1.14 2.06
57 bf b f -1 1 1 182.517 -3.61 -3.31
58 becl2 be cl -1 1 2 225.274 0.36 3.18
59 t-hcoh c o h -1 1 1 2 322.477 -3.78 -3.04
60 alcl3 al cl -1 1 3 312.651 -6.36 1.10
61 c-hcoh c o h -1 1 1 2 317.647 -3.71 -2.96
62 alcl al cl -1 1 1 122.618 -2.86 -0.03
63 ketene c o h -1 2 1 2 533.462 -1.65 0.01
64 sif si f -1 1 1 142.710 -5.00 -4.44
65 formic c o h -1 1 2 2 501.899 -5.99 -4.67
66 hcnh c n h -1 1 1 2 336.249 -0.04 0.88
67 glyoxal c o h -1 2 2 2 635.101 -5.91 -3.50
68 hcof c o f h -1 1 1 1 1 403.743 -5.30 -4.42
69 nh2cl n cl h -1 1 1 2 248.059 -1.18 0.13
70 cf4 c f -1 1 4 478.760 -8.65 -7.36
71 hccf c f h -1 2 1 1 398.472 -4.67 -3.51
72 hcn h c n -1 1 1 1 313.418 -3.35 -2.70
73 hnc h c n -1 1 1 1 298.203 -1.19 -0.47
74 cch c h -1 2 1 266.163 -7.17 -6.31
75 hco h c o -1 1 1 1 279.422 -2.70 -2.17
76 co c o -1 1 1 259.727 -4.25 -3.90
77 oxirene c o h -1 2 1 2 456.072 -4.76 -3.18
78 f2co c o f -1 1 1 2 420.636 -5.78 -4.75
79 hocn c o n h -1 1 1 1 1 410.066 -3.56 -2.40
80 hooh h o -1 2 2 269.089 -8.68 -8.15
81 t-n2h2 h n -1 2 2 296.534 -0.24 0.56
82 hnco c o n h -1 1 1 1 1 434.737 -0.52 0.67
83 c-n2h2 h n -1 2 2 291.135 -0.26 0.55
84 cf2 c f -1 1 2 258.782 -4.22 -3.70
85 co2 c o -1 1 2 390.141 -3.84 -3.08
86 fccf c f -1 2 2 386.087 -5.17 -3.90
87 dioxirane c o h -1 1 2 2 410.029 -6.82 -5.66
88 cf c f -1 1 1 132.721 -0.81 -0.57
89 ssh s h -1 2 1 165.128 0.72 3.31
90 hocl h o cl -1 1 1 1 166.229 -5.55 -4.76
91 nccn n c -1 2 2 502.037 -2.55 -0.51
92 n2 n -1 2 228.485 -0.90 -0.56
93 n2h n h -1 2 1 224.864 2.56 3.12
94 ocs o c s -1 1 1 1 335.747 -1.86 -0.08
95 sio si o -1 1 1 193.052 -10.54 -9.72
96 clcn cl c n -1 1 1 1 285.447 -1.28 0.48
97 hoo h o -1 1 2 175.533 -3.16 -2.81
98 hcno c o n h -1 1 1 1 1 364.971 -3.15 -1.98
99 honc c o n h -1 1 1 1 1 350.149 -2.29 -1.05
100 hno h n o -1 1 1 1 205.890 -3.85 -3.40
101 hof h o f -1 1 1 1 158.653 -8.33 -8.05
102 c-hono h n o -1 1 1 2 312.219 -5.11 -4.20
103 t-hono h n o -1 1 1 2 312.649 -5.59 -4.70
104 cs2 c s -1 1 2 280.778 -1.01 2.43
105 hnnn h n -1 1 3 331.785 2.68 3.91
106 cs c s -1 1 1 172.218 -4.01 -2.83
107 cn c n -1 1 1 181.350 -6.63 -6.16
108 so3 s o -1 1 3 346.943 -13.19 -10.87
109 ccl2 c cl -1 1 2 177.357 -0.19 2.61
110 bn3pi b n -1 1 1 105.815 -0.47 0.14
111 so2 s o -1 1 2 260.621 -12.48 -11.11
112 no n o -1 1 1 152.745 -0.69 -0.43
113 so s o -1 1 1 126.465 -2.78 -2.17
114 n2o n o -1 2 1 270.849 -0.61 0.19
115 c-hooo h o -1 1 3 233.089 -9.59 -8.84
116 s2 s -1 2 104.251 1.04 3.12
117 p4 p -1 4 290.578 5.56 19.88
118 cl2 cl -1 2 59.750 -1.68 -0.27
119 o2 o -1 2 120.824 -0.85 -0.66
120 f2 f -1 2 39.042 -9.50 -9.39
121 t-hooo h o -1 1 3 233.297 -11.41 -10.68
122 s2o s o -1 2 1 208.781 -9.40 -6.29
123 p2 p -1 2 117.593 -3.94 -1.04
124 clf cl f -1 1 1 62.800 -4.62 -4.25
125 no2 n o -1 1 2 227.882 -2.29 -1.62
126 clo cl o -1 1 1 65.447 -1.50 -0.98
127 s3 s -1 3 168.364 -6.35 -0.96
128 cl2o cl o -1 2 1 101.457 -6.54 -4.43
129 s4-c2v s -1 4 234.348 -13.04 -2.77
130 of o f -1 1 1 53.075 -3.23 -3.09
131 c2 c -1 2 147.023 -31.99 -31.32
132 oclo o cl -1 2 1 128.120 -7.60 -6.40
133 f2o f o -1 2 1 93.780 -10.35 -9.99
134 b2 b -1 2 67.459 -9.10 -7.91
135 fo2 f o -1 1 2 134.721 -11.78 -11.33
136 cloo cl o -1 1 2 126.385 -7.70 -6.65
137 foof f o -1 2 2 152.369 -18.44 -17.70
138 o3 o -1 3 147.428 -20.26 -19.72
139 bn b n -1 1 1 105.239 -22.36 -21.75
140 be2 be -1 2 2.669 1.02 3.75
MD -4.53 -3.10
MAD 4.79 4.04
RMSD 6.86 6.32