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W4-11 results

Density functional: MN15L

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 0.44 0.44
2 alh3 al h -1 1 3 213.169 8.91 8.91
3 alh al h -1 1 1 73.570 1.63 1.63
4 sih4 si h -1 1 4 324.945 5.43 5.43
5 bh3 b h -1 1 3 281.287 -0.43 -0.43
6 bh b h -1 1 1 84.995 1.52 1.52
7 ch2-trip c h -1 1 2 190.745 1.29 1.29
8 sih si h -1 1 1 73.921 0.90 0.90
9 si2h6 si h -1 2 6 535.885 9.72 9.72
10 ch3 c h -1 1 3 307.870 -1.65 -1.65
11 ch4 c h -1 1 4 420.420 -4.07 -4.07
12 b2h6 b h -1 2 6 607.023 0.89 0.89
13 sih3f si h f -1 1 3 1 382.753 2.30 2.30
14 ph3 p h -1 1 3 242.267 1.85 1.85
15 c2h6 c h -1 2 6 713.080 -6.92 -6.92
16 propane c h -1 3 8 1007.909 -9.64 -9.64
17 ch2-sing c h -1 1 2 181.456 -0.67 -0.67
18 ch c h -1 1 1 84.221 1.25 1.25
19 h2s h s -1 2 1 183.913 1.01 1.01
20 hs h s -1 1 1 87.731 0.90 0.90
21 c2h5f c h f -1 2 5 1 721.502 -5.83 -5.83
22 ch3nh2 c n h -1 1 1 5 582.301 -5.09 -5.09
23 ch3f c f h -1 1 1 3 422.959 -3.32 -3.32
24 propene c h -1 3 6 861.578 -6.96 -6.96
25 nh3 n h -1 1 3 298.018 -3.07 -3.07
26 ethanol c o h -1 2 1 6 811.241 -9.21 -9.21
27 ch3nh c n h -1 1 1 4 474.629 -1.08 -1.08
28 c2h4 c h -1 2 4 564.095 -5.04 -5.04
29 methanol c o h -1 1 1 4 513.501 -6.67 -6.67
30 hcl h cl -1 1 1 107.499 1.29 1.29
31 nh2 n h -1 1 2 182.591 0.26 0.26
32 nh n h -1 1 1 83.096 1.45 1.45
33 ch2nh2 c n h -1 1 1 4 482.276 -3.72 -3.72
34 bhf2 b h f -1 1 1 2 410.973 -0.22 -0.22
35 h2o h o -1 2 1 232.974 -5.95 -5.95
36 hf h f -1 1 1 141.640 -3.78 -3.78
37 ch2ch c h -1 2 3 446.081 -1.46 -1.46
38 oh o h -1 1 1 107.208 -2.16 -2.16
39 propyne c h -1 3 4 705.605 -5.70 -5.70
40 acetaldehyde c o h -1 2 1 4 677.864 -4.04 -4.04
41 allene c h -1 3 4 704.100 -1.74 -1.74
42 sif4 si f -1 1 4 577.780 -5.10 -5.10
43 bf3 b f -1 1 3 470.973 -0.06 -0.06
44 c2h3f c f h -1 2 1 3 573.892 -2.14 -2.14
45 oxirane c o h -1 2 1 4 651.526 -0.68 -0.68
46 ch2f2 c f h -1 1 2 2 437.668 -0.82 -0.82
47 alf3 al f -1 1 3 430.967 -8.84 -8.84
48 bef2 be f -1 1 2 309.099 -7.84 -7.84
49 ch2c c h -1 2 2 359.934 1.49 1.49
50 n2h4 h n -1 4 2 438.281 -3.31 -3.31
51 ch2nh c n h -1 1 1 3 439.441 -1.94 -1.94
52 alf al f -1 1 1 163.780 -4.45 -4.45
53 acetic c o h -1 2 2 4 804.017 -4.10 -4.10
54 c2h2 c h -1 2 2 405.525 -4.58 -4.58
55 h2co h c o -1 2 1 1 374.658 -2.57 -2.57
56 h2cn h c n -1 2 1 1 343.749 0.21 0.21
57 bf b f -1 1 1 182.517 2.64 2.64
58 becl2 be cl -1 1 2 225.274 6.61 6.61
59 t-hcoh c o h -1 1 1 2 322.477 -0.60 -0.60
60 alcl3 al cl -1 1 3 312.651 9.95 9.95
61 c-hcoh c o h -1 1 1 2 317.647 0.02 0.02
62 alcl al cl -1 1 1 122.618 0.97 0.97
63 ketene c o h -1 2 1 2 533.462 2.17 2.17
64 sif si f -1 1 1 142.710 -1.23 -1.23
65 formic c o h -1 1 2 2 501.899 -1.77 -1.77
66 hcnh c n h -1 1 1 2 336.249 -0.35 -0.35
67 glyoxal c o h -1 2 2 2 635.101 -2.57 -2.57
68 hcof c o f h -1 1 1 1 1 403.743 1.04 1.04
69 nh2cl n cl h -1 1 1 2 248.059 0.86 0.86
70 cf4 c f -1 1 4 478.760 8.25 8.25
71 hccf c f h -1 2 1 1 398.472 -0.47 -0.47
72 hcn h c n -1 1 1 1 313.418 -1.89 -1.89
73 hnc h c n -1 1 1 1 298.203 1.71 1.71
74 cch c h -1 2 1 266.163 -2.95 -2.95
75 hco h c o -1 1 1 1 279.422 -0.95 -0.95
76 co c o -1 1 1 259.727 0.49 0.49
77 oxirene c o h -1 2 1 2 456.072 -1.37 -1.37
78 f2co c o f -1 1 1 2 420.636 6.06 6.06
79 hocn c o n h -1 1 1 1 1 410.066 0.41 0.41
80 hooh h o -1 2 2 269.089 -5.82 -5.82
81 t-n2h2 h n -1 2 2 296.534 0.10 0.10
82 hnco c o n h -1 1 1 1 1 434.737 5.30 5.30
83 c-n2h2 h n -1 2 2 291.135 0.75 0.75
84 cf2 c f -1 1 2 258.782 8.17 8.17
85 co2 c o -1 1 2 390.141 4.26 4.26
86 fccf c f -1 2 2 386.087 1.74 1.74
87 dioxirane c o h -1 1 2 2 410.029 1.73 1.73
88 cf c f -1 1 1 132.721 5.33 5.33
89 ssh s h -1 2 1 165.128 3.35 3.35
90 hocl h o cl -1 1 1 1 166.229 -1.56 -1.56
91 nccn n c -1 2 2 502.037 3.35 3.35
92 n2 n -1 2 228.485 0.47 0.47
93 n2h n h -1 2 1 224.864 1.88 1.88
94 ocs o c s -1 1 1 1 335.747 7.19 7.19
95 sio si o -1 1 1 193.052 -5.91 -5.91
96 clcn cl c n -1 1 1 1 285.447 4.44 4.44
97 hoo h o -1 1 2 175.533 -2.92 -2.92
98 hcno c o n h -1 1 1 1 1 364.971 2.80 2.80
99 honc c o n h -1 1 1 1 1 350.149 2.77 2.77
100 hno h n o -1 1 1 1 205.890 -1.10 -1.10
101 hof h o f -1 1 1 1 158.653 -2.65 -2.65
102 c-hono h n o -1 1 1 2 312.219 3.03 3.03
103 t-hono h n o -1 1 1 2 312.649 2.46 2.46
104 cs2 c s -1 1 2 280.778 9.56 9.56
105 hnnn h n -1 1 3 331.785 9.79 9.79
106 cs c s -1 1 1 172.218 2.82 2.82
107 cn c n -1 1 1 181.350 -2.52 -2.52
108 so3 s o -1 1 3 346.943 6.96 6.96
109 ccl2 c cl -1 1 2 177.357 11.22 11.22
110 bn3pi b n -1 1 1 105.815 5.99 5.99
111 so2 s o -1 1 2 260.621 -0.17 -0.17
112 no n o -1 1 1 152.745 -0.78 -0.78
113 so s o -1 1 1 126.465 0.91 0.91
114 n2o n o -1 2 1 270.849 8.67 8.67
115 c-hooo h o -1 1 3 233.089 -1.70 -1.70
116 s2 s -1 2 104.251 3.28 3.28
117 p4 p -1 4 290.578 3.54 3.54
118 cl2 cl -1 2 59.750 2.69 2.69
119 o2 o -1 2 120.824 -0.69 -0.69
120 f2 f -1 2 39.042 -1.35 -1.35
121 t-hooo h o -1 1 3 233.297 -2.70 -2.70
122 s2o s o -1 2 1 208.781 2.67 2.67
123 p2 p -1 2 117.593 -3.85 -3.85
124 clf cl f -1 1 1 62.800 1.02 1.02
125 no2 n o -1 1 2 227.882 4.89 4.89
126 clo cl o -1 1 1 65.447 1.19 1.19
127 s3 s -1 3 168.364 4.36 4.36
128 cl2o cl o -1 2 1 101.457 1.87 1.87
129 s4-c2v s -1 4 234.348 4.60 4.60
130 of o f -1 1 1 53.075 0.35 0.35
131 c2 c -1 2 147.023 -21.92 -21.92
132 oclo o cl -1 2 1 128.120 3.71 3.71
133 f2o f o -1 2 1 93.780 2.67 2.67
134 b2 b -1 2 67.459 -3.92 -3.92
135 fo2 f o -1 1 2 134.721 -0.92 -0.92
136 cloo cl o -1 1 2 126.385 0.86 0.86
137 foof f o -1 2 2 152.369 5.28 5.28
138 o3 o -1 3 147.428 -2.96 -2.96
139 bn b n -1 1 1 105.239 -13.12 -13.12
140 be2 be -1 2 2.669 0.27 0.27
MD 0.05 0.05
MAD 3.41 3.41
RMSD 4.67 4.67