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W4-11 results

Density functional: N12

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)
1 h2 h -1 2 109.493 -3.75 -3.75
2 alh3 al h -1 1 3 213.169 -6.87 -6.57
3 alh al h -1 1 1 73.570 -3.80 -3.80
4 sih4 si h -1 1 4 324.945 -5.14 -4.31
5 bh3 b h -1 1 3 281.287 -2.59 -2.39
6 bh b h -1 1 1 84.995 -3.38 -3.38
7 ch2-trip c h -1 1 2 190.745 -0.25 -0.20
8 sih si h -1 1 1 73.921 -1.46 -1.46
9 si2h6 si h -1 2 6 535.885 -4.39 -1.90
10 ch3 c h -1 1 3 307.870 -3.12 -3.02
11 ch4 c h -1 1 4 420.420 -4.38 -4.24
12 b2h6 b h -1 2 6 607.023 -1.88 -0.26
13 sih3f si h f -1 1 3 1 382.753 -1.49 -0.17
14 ph3 p h -1 1 3 242.267 1.93 2.13
15 c2h6 c h -1 2 6 713.080 -6.15 -4.68
16 propane c h -1 3 8 1007.909 -8.85 -5.33
17 ch2-sing c h -1 1 2 181.456 -6.51 -6.49
18 ch c h -1 1 1 84.221 -4.12 -4.12
19 h2s h s -1 2 1 183.913 3.52 3.56
20 hs h s -1 1 1 87.731 2.27 2.27
21 c2h5f c h f -1 2 5 1 721.502 0.14 2.30
22 ch3nh2 c n h -1 1 1 5 582.301 -11.43 -10.37
23 ch3f c f h -1 1 1 3 422.959 1.84 2.58
24 propene c h -1 3 6 861.578 -5.77 -3.64
25 nh3 n h -1 1 3 298.018 -10.43 -10.39
26 ethanol c o h -1 2 1 6 811.241 -7.18 -4.56
27 ch3nh c n h -1 1 1 4 474.629 -8.77 -8.11
28 c2h4 c h -1 2 4 564.095 -4.31 -3.62
29 methanol c o h -1 1 1 4 513.501 -4.95 -4.02
30 hcl h cl -1 1 1 107.499 2.32 2.32
31 nh2 n h -1 1 2 182.591 -9.50 -9.49
32 nh n h -1 1 1 83.096 -5.70 -5.70
33 ch2nh2 c n h -1 1 1 4 482.276 -7.16 -6.48
34 bhf2 b h f -1 1 1 2 410.973 8.32 9.14
35 h2o h o -1 2 1 232.974 -4.65 -4.64
36 hf h f -1 1 1 141.640 1.15 1.15
37 ch2ch c h -1 2 3 446.081 -1.52 -1.12
38 oh o h -1 1 1 107.208 -3.60 -3.60
39 propyne c h -1 3 4 705.605 -4.65 -3.67
40 acetaldehyde c o h -1 2 1 4 677.864 -3.01 -1.46
41 allene c h -1 3 4 704.100 -0.12 0.80
42 sif4 si f -1 1 4 577.780 7.67 9.48
43 bf3 b f -1 1 3 470.973 12.64 13.22
44 c2h3f c f h -1 2 1 3 573.892 3.63 4.75
45 oxirane c o h -1 2 1 4 651.526 -2.41 -0.91
46 ch2f2 c f h -1 1 2 2 437.668 8.07 9.08
47 alf3 al f -1 1 3 430.967 7.44 8.16
48 bef2 be f -1 1 2 309.099 7.36 7.62
49 ch2c c h -1 2 2 359.934 -3.16 -2.99
50 n2h4 h n -1 4 2 438.281 -16.21 -15.52
51 ch2nh c n h -1 1 1 3 439.441 -10.29 -9.91
52 alf al f -1 1 1 163.780 2.09 2.10
53 acetic c o h -1 2 2 4 804.017 -2.78 -0.37
54 c2h2 c h -1 2 2 405.525 -4.90 -4.64
55 h2co h c o -1 2 1 1 374.658 -2.58 -2.25
56 h2cn h c n -1 2 1 1 343.749 -7.80 -7.64
57 bf b f -1 1 1 182.517 3.79 3.79
58 becl2 be cl -1 1 2 225.274 8.14 8.96
59 t-hcoh c o h -1 1 1 2 322.477 -3.62 -3.40
60 alcl3 al cl -1 1 3 312.651 7.46 9.93
61 c-hcoh c o h -1 1 1 2 317.647 -3.37 -3.17
62 alcl al cl -1 1 1 122.618 1.65 1.68
63 ketene c o h -1 2 1 2 533.462 2.72 3.34
64 sif si f -1 1 1 142.710 4.45 4.45
65 formic c o h -1 1 2 2 501.899 -0.70 0.14
66 hcnh c n h -1 1 1 2 336.249 -6.53 -6.36
67 glyoxal c o h -1 2 2 2 635.101 -1.64 0.03
68 hcof c o f h -1 1 1 1 1 403.743 5.30 5.83
69 nh2cl n cl h -1 1 1 2 248.059 -3.46 -3.11
70 cf4 c f -1 1 4 478.760 18.18 19.00
71 hccf c f h -1 2 1 1 398.472 4.51 4.95
72 hcn h c n -1 1 1 1 313.418 -12.94 -12.82
73 hnc h c n -1 1 1 1 298.203 -10.36 -10.27
74 cch c h -1 2 1 266.163 -5.00 -4.87
75 hco h c o -1 1 1 1 279.422 -0.16 -0.00
76 co c o -1 1 1 259.727 -6.63 -6.63
77 oxirene c o h -1 2 1 2 456.072 -0.92 -0.02
78 f2co c o f -1 1 1 2 420.636 11.78 12.24
79 hocn c o n h -1 1 1 1 1 410.066 -9.40 -8.91
80 hooh h o -1 2 2 269.089 -3.81 -3.51
81 t-n2h2 h n -1 2 2 296.534 -17.80 -17.64
82 hnco c o n h -1 1 1 1 1 434.737 -2.59 -2.19
83 c-n2h2 h n -1 2 2 291.135 -17.55 -17.43
84 cf2 c f -1 1 2 258.782 9.85 9.95
85 co2 c o -1 1 2 390.141 1.57 1.73
86 fccf c f -1 2 2 386.087 13.51 14.12
87 dioxirane c o h -1 1 2 2 410.029 -2.63 -1.87
88 cf c f -1 1 1 132.721 5.24 5.25
89 ssh s h -1 2 1 165.128 14.71 15.00
90 hocl h o cl -1 1 1 1 166.229 2.71 2.83
91 nccn n c -1 2 2 502.037 -16.81 -16.26
92 n2 n -1 2 228.485 -23.63 -23.63
93 n2h n h -1 2 1 224.864 -14.50 -14.47
94 ocs o c s -1 1 1 1 335.747 11.78 12.02
95 sio si o -1 1 1 193.052 -2.93 -2.93
96 clcn cl c n -1 1 1 1 285.447 -3.38 -2.88
97 hoo h o -1 1 2 175.533 0.87 0.94
98 hcno c o n h -1 1 1 1 1 364.971 0.81 1.18
99 honc c o n h -1 1 1 1 1 350.149 -7.13 -6.54
100 hno h n o -1 1 1 1 205.890 -11.11 -11.04
101 hof h o f -1 1 1 1 158.653 2.36 2.48
102 c-hono h n o -1 1 1 2 312.219 -6.09 -5.77
103 t-hono h n o -1 1 1 2 312.649 -5.91 -5.61
104 cs2 c s -1 1 2 280.778 20.95 21.35
105 hnnn h n -1 1 3 331.785 -14.78 -14.41
106 cs c s -1 1 1 172.218 3.29 3.29
107 cn c n -1 1 1 181.350 -12.07 -12.07
108 so3 s o -1 1 3 346.943 7.97 8.66
109 ccl2 c cl -1 1 2 177.357 14.03 14.33
110 bn3pi b n -1 1 1 105.815 -4.11 -4.11
111 so2 s o -1 1 2 260.621 6.14 6.38
112 no n o -1 1 1 152.745 -10.03 -10.03
113 so s o -1 1 1 126.465 8.08 8.08
114 n2o n o -1 2 1 270.849 -9.42 -9.22
115 c-hooo h o -1 1 3 233.089 4.76 5.19
116 s2 s -1 2 104.251 16.12 16.13
117 p4 p -1 4 290.578 29.92 30.01
118 cl2 cl -1 2 59.750 10.12 10.14
119 o2 o -1 2 120.824 3.14 3.14
120 f2 f -1 2 39.042 6.68 6.68
121 t-hooo h o -1 1 3 233.297 5.22 5.63
122 s2o s o -1 2 1 208.781 17.31 17.67
123 p2 p -1 2 117.593 8.57 8.58
124 clf cl f -1 1 1 62.800 9.14 9.15
125 no2 n o -1 1 2 227.882 1.07 1.18
126 clo cl o -1 1 1 65.447 7.49 7.50
127 s3 s -1 3 168.364 26.65 27.23
128 cl2o cl o -1 2 1 101.457 10.22 10.53
129 s4-c2v s -1 4 234.348 37.40 38.77
130 of o f -1 1 1 53.075 5.98 5.98
131 c2 c -1 2 147.023 -22.75 -22.75
132 oclo o cl -1 2 1 128.120 13.15 13.41
133 f2o f o -1 2 1 93.780 11.22 11.38
134 b2 b -1 2 67.459 2.80 2.80
135 fo2 f o -1 1 2 134.721 12.08 12.35
136 cloo cl o -1 1 2 126.385 11.93 12.39
137 foof f o -1 2 2 152.369 20.58 21.12
138 o3 o -1 3 147.428 0.47 0.57
139 bn b n -1 1 1 105.239 -15.80 -15.80
140 be2 be -1 2 2.669 4.63 4.91
MD 0.27 0.74
MAD 7.42 7.33
RMSD 9.71 9.76