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W4-11 results

Density functional: MN12L

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 0.13 0.14
2 alh3 al h -1 1 3 213.169 5.67 5.82
3 alh al h -1 1 1 73.570 2.21 2.28
4 sih4 si h -1 1 4 324.945 4.68 4.87
5 bh3 b h -1 1 3 281.287 8.35 8.41
6 bh b h -1 1 1 84.995 7.47 7.50
7 ch2-trip c h -1 1 2 190.745 -5.09 -5.05
8 sih si h -1 1 1 73.921 -0.27 -0.22
9 si2h6 si h -1 2 6 535.885 8.65 9.66
10 ch3 c h -1 1 3 307.870 -1.85 -1.79
11 ch4 c h -1 1 4 420.420 -1.17 -1.09
12 b2h6 b h -1 2 6 607.023 15.45 15.77
13 sih3f si h f -1 1 3 1 382.753 2.47 2.68
14 ph3 p h -1 1 3 242.267 -0.31 -0.18
15 c2h6 c h -1 2 6 713.080 -2.99 -2.75
16 propane c h -1 3 8 1007.909 -5.27 -4.77
17 ch2-sing c h -1 1 2 181.456 1.88 1.91
18 ch c h -1 1 1 84.221 -0.78 -0.76
19 h2s h s -1 2 1 183.913 2.08 2.15
20 hs h s -1 1 1 87.731 1.87 1.90
21 c2h5f c h f -1 2 5 1 721.502 -3.40 -3.13
22 ch3nh2 c n h -1 1 1 5 582.301 1.65 1.84
23 ch3f c f h -1 1 1 3 422.959 -1.51 -1.42
24 propene c h -1 3 6 861.578 -3.95 -3.52
25 nh3 n h -1 1 3 298.018 3.03 3.08
26 ethanol c o h -1 2 1 6 811.241 -5.70 -5.36
27 ch3nh c n h -1 1 1 4 474.629 3.51 3.67
28 c2h4 c h -1 2 4 564.095 -2.92 -2.73
29 methanol c o h -1 1 1 4 513.501 -3.69 -3.56
30 hcl h cl -1 1 1 107.499 0.83 0.86
31 nh2 n h -1 1 2 182.591 3.99 4.02
32 nh n h -1 1 1 83.096 -0.99 -0.98
33 ch2nh2 c n h -1 1 1 4 482.276 1.51 1.67
34 bhf2 b h f -1 1 1 2 410.973 6.52 6.61
35 h2o h o -1 2 1 232.974 -3.31 -3.29
36 hf h f -1 1 1 141.640 -2.13 -2.12
37 ch2ch c h -1 2 3 446.081 -0.89 -0.74
38 oh o h -1 1 1 107.208 -0.17 -0.16
39 propyne c h -1 3 4 705.605 -3.44 -3.11
40 acetaldehyde c o h -1 2 1 4 677.864 -4.90 -4.63
41 allene c h -1 3 4 704.100 0.48 0.83
42 sif4 si f -1 1 4 577.780 -2.88 -2.58
43 bf3 b f -1 1 3 470.973 6.60 6.71
44 c2h3f c f h -1 2 1 3 573.892 -1.19 -0.98
45 oxirane c o h -1 2 1 4 651.526 -4.21 -3.98
46 ch2f2 c f h -1 1 2 2 437.668 -1.10 -1.00
47 alf3 al f -1 1 3 430.967 -5.19 -4.97
48 bef2 be f -1 1 2 309.099 -4.10 -4.03
49 ch2c c h -1 2 2 359.934 2.69 2.82
50 n2h4 h n -1 4 2 438.281 5.97 6.11
51 ch2nh c n h -1 1 1 3 439.441 1.05 1.18
52 alf al f -1 1 1 163.780 -2.80 -2.71
53 acetic c o h -1 2 2 4 804.017 -5.64 -5.28
54 c2h2 c h -1 2 2 405.525 -3.83 -3.70
55 h2co h c o -1 2 1 1 374.658 -4.04 -3.96
56 h2cn h c n -1 2 1 1 343.749 2.00 2.10
57 bf b f -1 1 1 182.517 6.82 6.85
58 becl2 be cl -1 1 2 225.274 9.77 10.27
59 t-hcoh c o h -1 1 1 2 322.477 0.60 0.68
60 alcl3 al cl -1 1 3 312.651 13.23 14.77
61 c-hcoh c o h -1 1 1 2 317.647 1.08 1.16
62 alcl al cl -1 1 1 122.618 3.05 3.56
63 ketene c o h -1 2 1 2 533.462 0.25 0.44
64 sif si f -1 1 1 142.710 -4.61 -4.53
65 formic c o h -1 1 2 2 501.899 -4.38 -4.24
66 hcnh c n h -1 1 1 2 336.249 0.79 0.89
67 glyoxal c o h -1 2 2 2 635.101 -7.80 -7.51
68 hcof c o f h -1 1 1 1 1 403.743 -3.06 -2.96
69 nh2cl n cl h -1 1 1 2 248.059 3.53 3.68
70 cf4 c f -1 1 4 478.760 3.55 3.69
71 hccf c f h -1 2 1 1 398.472 -0.90 -0.76
72 hcn h c n -1 1 1 1 313.418 -2.37 -2.30
73 hnc h c n -1 1 1 1 298.203 3.82 3.90
74 cch c h -1 2 1 266.163 -2.21 -2.11
75 hco h c o -1 1 1 1 279.422 -5.01 -4.95
76 co c o -1 1 1 259.727 -3.51 -3.47
77 oxirene c o h -1 2 1 2 456.072 -6.90 -6.72
78 f2co c o f -1 1 1 2 420.636 0.17 0.28
79 hocn c o n h -1 1 1 1 1 410.066 -0.41 -0.28
80 hooh h o -1 2 2 269.089 -3.40 -3.35
81 t-n2h2 h n -1 2 2 296.534 3.06 3.15
82 hnco c o n h -1 1 1 1 1 434.737 3.26 3.40
83 c-n2h2 h n -1 2 2 291.135 3.62 3.70
84 cf2 c f -1 1 2 258.782 4.47 4.53
85 co2 c o -1 1 2 390.141 -3.98 -3.89
86 fccf c f -1 2 2 386.087 0.30 0.46
87 dioxirane c o h -1 1 2 2 410.029 -3.96 -3.83
88 cf c f -1 1 1 132.721 2.07 2.09
89 ssh s h -1 2 1 165.128 3.10 3.49
90 hocl h o cl -1 1 1 1 166.229 -2.44 -2.34
91 nccn n c -1 2 2 502.037 1.14 1.41
92 n2 n -1 2 228.485 -1.79 -1.75
93 n2h n h -1 2 1 224.864 2.65 2.71
94 ocs o c s -1 1 1 1 335.747 2.86 3.10
95 sio si o -1 1 1 193.052 -8.02 -7.91
96 clcn cl c n -1 1 1 1 285.447 0.30 0.54
97 hoo h o -1 1 2 175.533 -3.52 -3.49
98 hcno c o n h -1 1 1 1 1 364.971 -2.08 -1.94
99 honc c o n h -1 1 1 1 1 350.149 1.94 2.09
100 hno h n o -1 1 1 1 205.890 -2.79 -2.74
101 hof h o f -1 1 1 1 158.653 -0.20 -0.17
102 c-hono h n o -1 1 1 2 312.219 -3.84 -3.74
103 t-hono h n o -1 1 1 2 312.649 -4.20 -4.10
104 cs2 c s -1 1 2 280.778 8.14 8.72
105 hnnn h n -1 1 3 331.785 7.38 7.52
106 cs c s -1 1 1 172.218 0.44 0.60
107 cn c n -1 1 1 181.350 -4.11 -4.06
108 so3 s o -1 1 3 346.943 -5.05 -4.75
109 ccl2 c cl -1 1 2 177.357 4.86 5.28
110 bn3pi b n -1 1 1 105.815 12.92 12.99
111 so2 s o -1 1 2 260.621 -8.10 -7.93
112 no n o -1 1 1 152.745 -5.39 -5.36
113 so s o -1 1 1 126.465 -4.30 -4.22
114 n2o n o -1 2 1 270.849 -0.81 -0.72
115 c-hooo h o -1 1 3 233.089 -8.74 -8.66
116 s2 s -1 2 104.251 2.08 2.41
117 p4 p -1 4 290.578 -8.81 -6.37
118 cl2 cl -1 2 59.750 -0.51 -0.30
119 o2 o -1 2 120.824 -10.77 -10.75
120 f2 f -1 2 39.042 1.29 1.30
121 t-hooo h o -1 1 3 233.297 -10.22 -10.14
122 s2o s o -1 2 1 208.781 -2.39 -1.92
123 p2 p -1 2 117.593 -8.07 -7.59
124 clf cl f -1 1 1 62.800 -0.50 -0.45
125 no2 n o -1 1 2 227.882 -6.73 -6.66
126 clo cl o -1 1 1 65.447 -2.61 -2.54
127 s3 s -1 3 168.364 2.88 3.82
128 cl2o cl o -1 2 1 101.457 -4.19 -3.88
129 s4-c2v s -1 4 234.348 3.14 5.01
130 of o f -1 1 1 53.075 0.36 0.38
131 c2 c -1 2 147.023 -25.18 -25.10
132 oclo o cl -1 2 1 128.120 -9.34 -9.20
133 f2o f o -1 2 1 93.780 1.23 1.27
134 b2 b -1 2 67.459 4.35 4.52
135 fo2 f o -1 1 2 134.721 -9.90 -9.85
136 cloo cl o -1 1 2 126.385 -10.19 -10.05
137 foof f o -1 2 2 152.369 -2.83 -2.75
138 o3 o -1 3 147.428 -15.84 -15.78
139 bn b n -1 1 1 105.239 -6.91 -6.84
140 be2 be -1 2 2.669 14.10 14.54
MD -0.74 -0.54
MAD 4.16 4.17
RMSD 5.56 5.59