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W4-11 results

Density functional: N12SX

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 -5.78 -5.75
2 alh3 al h -1 1 3 213.169 -3.77 -3.22
3 alh al h -1 1 1 73.570 -2.79 -2.54
4 sih4 si h -1 1 4 324.945 -4.65 -3.84
5 bh3 b h -1 1 3 281.287 -1.83 -1.50
6 bh b h -1 1 1 84.995 -3.37 -3.24
7 ch2-trip c h -1 1 2 190.745 -0.30 -0.11
8 sih si h -1 1 1 73.921 -1.68 -1.46
9 si2h6 si h -1 2 6 535.885 -2.16 0.72
10 ch3 c h -1 1 3 307.870 -2.87 -2.56
11 ch4 c h -1 1 4 420.420 -4.89 -4.47
12 b2h6 b h -1 2 6 607.023 -0.44 1.03
13 sih3f si h f -1 1 3 1 382.753 -2.82 -1.94
14 ph3 p h -1 1 3 242.267 -1.75 -1.16
15 c2h6 c h -1 2 6 713.080 -5.11 -3.83
16 propane c h -1 3 8 1007.909 -6.15 -3.65
17 ch2-sing c h -1 1 2 181.456 -6.50 -6.31
18 ch c h -1 1 1 84.221 -3.66 -3.56
19 h2s h s -1 2 1 183.913 -1.00 -0.66
20 hs h s -1 1 1 87.731 0.21 0.37
21 c2h5f c h f -1 2 5 1 721.502 -1.41 -0.03
22 ch3nh2 c n h -1 1 1 5 582.301 -5.62 -4.61
23 ch3f c f h -1 1 1 3 422.959 -1.06 -0.59
24 propene c h -1 3 6 861.578 -4.57 -2.52
25 nh3 n h -1 1 3 298.018 -5.93 -5.67
26 ethanol c o h -1 2 1 6 811.241 -3.51 -1.79
27 ch3nh c n h -1 1 1 4 474.629 -2.71 -1.88
28 c2h4 c h -1 2 4 564.095 -4.57 -3.62
29 methanol c o h -1 1 1 4 513.501 -2.79 -2.08
30 hcl h cl -1 1 1 107.499 -0.98 -0.85
31 nh2 n h -1 1 2 182.591 -4.22 -4.05
32 nh n h -1 1 1 83.096 -1.96 -1.88
33 ch2nh2 c n h -1 1 1 4 482.276 -1.58 -0.74
34 bhf2 b h f -1 1 1 2 410.973 3.51 3.94
35 h2o h o -1 2 1 232.974 -3.48 -3.36
36 hf h f -1 1 1 141.640 -2.25 -2.21
37 ch2ch c h -1 2 3 446.081 -1.45 -0.70
38 oh o h -1 1 1 107.208 -0.87 -0.81
39 propyne c h -1 3 4 705.605 -4.07 -2.59
40 acetaldehyde c o h -1 2 1 4 677.864 -1.78 -0.46
41 allene c h -1 3 4 704.100 -1.01 0.53
42 sif4 si f -1 1 4 577.780 0.65 1.81
43 bf3 b f -1 1 3 470.973 5.95 6.45
44 c2h3f c f h -1 2 1 3 573.892 0.21 1.23
45 oxirane c o h -1 2 1 4 651.526 0.32 1.52
46 ch2f2 c f h -1 1 2 2 437.668 2.22 2.77
47 alf3 al f -1 1 3 430.967 2.71 3.45
48 bef2 be f -1 1 2 309.099 3.03 3.34
49 ch2c c h -1 2 2 359.934 -3.97 -3.35
50 n2h4 h n -1 4 2 438.281 -5.87 -5.11
51 ch2nh c n h -1 1 1 3 439.441 -6.23 -5.55
52 alf al f -1 1 1 163.780 -0.59 -0.32
53 acetic c o h -1 2 2 4 804.017 0.59 2.35
54 c2h2 c h -1 2 2 405.525 -5.64 -5.08
55 h2co h c o -1 2 1 1 374.658 -2.51 -2.08
56 h2cn h c n -1 2 1 1 343.749 -3.42 -2.91
57 bf b f -1 1 1 182.517 0.22 0.37
58 becl2 be cl -1 1 2 225.274 6.44 7.82
59 t-hcoh c o h -1 1 1 2 322.477 -2.87 -2.45
60 alcl3 al cl -1 1 3 312.651 6.93 10.29
61 c-hcoh c o h -1 1 1 2 317.647 -2.99 -2.57
62 alcl al cl -1 1 1 122.618 0.69 1.71
63 ketene c o h -1 2 1 2 533.462 2.07 2.99
64 sif si f -1 1 1 142.710 0.80 1.05
65 formic c o h -1 1 2 2 501.899 0.77 1.51
66 hcnh c n h -1 1 1 2 336.249 -3.24 -2.74
67 glyoxal c o h -1 2 2 2 635.101 -0.16 1.18
68 hcof c o f h -1 1 1 1 1 403.743 1.65 2.14
69 nh2cl n cl h -1 1 1 2 248.059 -1.70 -1.01
70 cf4 c f -1 1 4 478.760 7.17 7.89
71 hccf c f h -1 2 1 1 398.472 0.81 1.43
72 hcn h c n -1 1 1 1 313.418 -8.97 -8.62
73 hnc h c n -1 1 1 1 298.203 -6.05 -5.66
74 cch c h -1 2 1 266.163 -5.14 -4.70
75 hco h c o -1 1 1 1 279.422 -0.81 -0.53
76 co c o -1 1 1 259.727 -5.85 -5.67
77 oxirene c o h -1 2 1 2 456.072 -1.05 -0.19
78 f2co c o f -1 1 1 2 420.636 5.79 6.36
79 hocn c o n h -1 1 1 1 1 410.066 -3.71 -3.06
80 hooh h o -1 2 2 269.089 -1.86 -1.56
81 t-n2h2 h n -1 2 2 296.534 -9.25 -8.79
82 hnco c o n h -1 1 1 1 1 434.737 1.19 1.85
83 c-n2h2 h n -1 2 2 291.135 -9.44 -8.98
84 cf2 c f -1 1 2 258.782 1.38 1.66
85 co2 c o -1 1 2 390.141 1.81 2.22
86 fccf c f -1 2 2 386.087 7.07 7.75
87 dioxirane c o h -1 1 2 2 410.029 -1.32 -0.67
88 cf c f -1 1 1 132.721 1.61 1.74
89 ssh s h -1 2 1 165.128 6.79 7.92
90 hocl h o cl -1 1 1 1 166.229 0.89 1.30
91 nccn n c -1 2 2 502.037 -9.72 -8.61
92 n2 n -1 2 228.485 -13.20 -13.02
93 n2h n h -1 2 1 224.864 -6.06 -5.75
94 ocs o c s -1 1 1 1 335.747 5.27 6.13
95 sio si o -1 1 1 193.052 -4.32 -3.96
96 clcn cl c n -1 1 1 1 285.447 -2.66 -1.77
97 hoo h o -1 1 2 175.533 2.08 2.28
98 hcno c o n h -1 1 1 1 1 364.971 0.98 1.63
99 honc c o n h -1 1 1 1 1 350.149 -2.57 -1.88
100 hno h n o -1 1 1 1 205.890 -6.79 -6.54
101 hof h o f -1 1 1 1 158.653 -0.71 -0.55
102 c-hono h n o -1 1 1 2 312.219 -3.95 -3.44
103 t-hono h n o -1 1 1 2 312.649 -4.09 -3.59
104 cs2 c s -1 1 2 280.778 7.71 9.35
105 hnnn h n -1 1 3 331.785 -5.74 -5.05
106 cs c s -1 1 1 172.218 -4.18 -3.65
107 cn c n -1 1 1 181.350 -10.38 -10.14
108 so3 s o -1 1 3 346.943 2.60 3.76
109 ccl2 c cl -1 1 2 177.357 3.88 5.20
110 bn3pi b n -1 1 1 105.815 -0.15 0.15
111 so2 s o -1 1 2 260.621 -0.46 0.22
112 no n o -1 1 1 152.745 -4.72 -4.59
113 so s o -1 1 1 126.465 3.22 3.51
114 n2o n o -1 2 1 270.849 -4.29 -3.86
115 c-hooo h o -1 1 3 233.089 0.42 0.84
116 s2 s -1 2 104.251 7.77 8.61
117 p4 p -1 4 290.578 20.08 25.62
118 cl2 cl -1 2 59.750 4.10 4.71
119 o2 o -1 2 120.824 0.94 1.05
120 f2 f -1 2 39.042 -0.85 -0.79
121 t-hooo h o -1 1 3 233.297 -0.79 -0.37
122 s2o s o -1 2 1 208.781 4.27 5.64
123 p2 p -1 2 117.593 -0.44 0.66
124 clf cl f -1 1 1 62.800 2.68 2.87
125 no2 n o -1 1 2 227.882 0.87 1.23
126 clo cl o -1 1 1 65.447 4.32 4.58
127 s3 s -1 3 168.364 8.37 10.75
128 cl2o cl o -1 2 1 101.457 3.75 4.79
129 s4-c2v s -1 4 234.348 10.56 15.23
130 of o f -1 1 1 53.075 2.74 2.82
131 c2 c -1 2 147.023 -33.37 -33.04
132 oclo o cl -1 2 1 128.120 4.84 5.45
133 f2o f o -1 2 1 93.780 1.52 1.73
134 b2 b -1 2 67.459 -3.27 -2.75
135 fo2 f o -1 1 2 134.721 -1.21 -0.96
136 cloo cl o -1 1 2 126.385 0.63 1.19
137 foof f o -1 2 2 152.369 0.57 1.00
138 o3 o -1 3 147.428 -8.81 -8.52
139 bn b n -1 1 1 105.239 -20.69 -20.39
140 be2 be -1 2 2.669 3.97 5.19
MD -1.30 -0.57
MAD 3.89 3.93
RMSD 5.68 5.91