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W4-11 results

Density functional: MN15

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 -1.56 -1.56
2 alh3 al h -1 1 3 213.169 2.26 2.26
3 alh al h -1 1 1 73.570 0.84 0.84
4 sih4 si h -1 1 4 324.945 -0.18 -0.17
5 bh3 b h -1 1 3 281.287 -0.30 -0.30
6 bh b h -1 1 1 84.995 0.51 0.51
7 ch2-trip c h -1 1 2 190.745 -2.99 -2.99
8 sih si h -1 1 1 73.921 -0.87 -0.87
9 si2h6 si h -1 2 6 535.885 -0.53 -0.52
10 ch3 c h -1 1 3 307.870 -2.47 -2.47
11 ch4 c h -1 1 4 420.420 -3.82 -3.82
12 b2h6 b h -1 2 6 607.023 4.59 4.60
13 sih3f si h f -1 1 3 1 382.753 0.93 0.93
14 ph3 p h -1 1 3 242.267 -0.61 -0.61
15 c2h6 c h -1 2 6 713.080 -5.87 -5.86
16 propane c h -1 3 8 1007.909 -8.10 -8.08
17 ch2-sing c h -1 1 2 181.456 -3.68 -3.68
18 ch c h -1 1 1 84.221 -2.33 -2.33
19 h2s h s -1 2 1 183.913 -0.27 -0.27
20 hs h s -1 1 1 87.731 0.56 0.56
21 c2h5f c h f -1 2 5 1 721.502 -2.10 -2.10
22 ch3nh2 c n h -1 1 1 5 582.301 -1.90 -1.90
23 ch3f c f h -1 1 1 3 422.959 0.00 0.00
24 propene c h -1 3 6 861.578 -5.77 -5.76
25 nh3 n h -1 1 3 298.018 -1.18 -1.17
26 ethanol c o h -1 2 1 6 811.241 -4.10 -4.10
27 ch3nh c n h -1 1 1 4 474.629 -0.51 -0.51
28 c2h4 c h -1 2 4 564.095 -4.09 -4.09
29 methanol c o h -1 1 1 4 513.501 -1.92 -1.92
30 hcl h cl -1 1 1 107.499 -0.87 -0.87
31 nh2 n h -1 1 2 182.591 -0.45 -0.45
32 nh n h -1 1 1 83.096 -1.28 -1.28
33 ch2nh2 c n h -1 1 1 4 482.276 0.38 0.38
34 bhf2 b h f -1 1 1 2 410.973 6.66 6.66
35 h2o h o -1 2 1 232.974 -2.30 -2.29
36 hf h f -1 1 1 141.640 -1.16 -1.16
37 ch2ch c h -1 2 3 446.081 -2.30 -2.30
38 oh o h -1 1 1 107.208 -0.44 -0.44
39 propyne c h -1 3 4 705.605 -3.39 -3.38
40 acetaldehyde c o h -1 2 1 4 677.864 -2.78 -2.77
41 allene c h -1 3 4 704.100 -1.48 -1.47
42 sif4 si f -1 1 4 577.780 4.78 4.78
43 bf3 b f -1 1 3 470.973 9.29 9.29
44 c2h3f c f h -1 2 1 3 573.892 0.82 0.83
45 oxirane c o h -1 2 1 4 651.526 1.21 1.21
46 ch2f2 c f h -1 1 2 2 437.668 3.57 3.57
47 alf3 al f -1 1 3 430.967 1.53 1.53
48 bef2 be f -1 1 2 309.099 1.92 1.92
49 ch2c c h -1 2 2 359.934 -0.36 -0.36
50 n2h4 h n -1 4 2 438.281 2.19 2.19
51 ch2nh c n h -1 1 1 3 439.441 -1.24 -1.24
52 alf al f -1 1 1 163.780 2.41 2.41
53 acetic c o h -1 2 2 4 804.017 -0.69 -0.68
54 c2h2 c h -1 2 2 405.525 -2.44 -2.44
55 h2co h c o -1 2 1 1 374.658 -1.35 -1.35
56 h2cn h c n -1 2 1 1 343.749 -0.14 -0.14
57 bf b f -1 1 1 182.517 5.44 5.44
58 becl2 be cl -1 1 2 225.274 4.02 4.02
59 t-hcoh c o h -1 1 1 2 322.477 1.02 1.02
60 alcl3 al cl -1 1 3 312.651 2.85 2.85
61 c-hcoh c o h -1 1 1 2 317.647 0.94 0.94
62 alcl al cl -1 1 1 122.618 2.33 2.33
63 ketene c o h -1 2 1 2 533.462 1.68 1.69
64 sif si f -1 1 1 142.710 1.77 1.77
65 formic c o h -1 1 2 2 501.899 1.05 1.06
66 hcnh c n h -1 1 1 2 336.249 -0.43 -0.42
67 glyoxal c o h -1 2 2 2 635.101 -0.69 -0.68
68 hcof c o f h -1 1 1 1 1 403.743 2.51 2.51
69 nh2cl n cl h -1 1 1 2 248.059 0.92 0.92
70 cf4 c f -1 1 4 478.760 10.22 10.23
71 hccf c f h -1 2 1 1 398.472 4.82 4.82
72 hcn h c n -1 1 1 1 313.418 -1.72 -1.72
73 hnc h c n -1 1 1 1 298.203 2.02 2.02
74 cch c h -1 2 1 266.163 -1.71 -1.70
75 hco h c o -1 1 1 1 279.422 -1.11 -1.11
76 co c o -1 1 1 259.727 -0.87 -0.87
77 oxirene c o h -1 2 1 2 456.072 1.72 1.72
78 f2co c o f -1 1 1 2 420.636 7.32 7.32
79 hocn c o n h -1 1 1 1 1 410.066 2.84 2.84
80 hooh h o -1 2 2 269.089 0.05 0.05
81 t-n2h2 h n -1 2 2 296.534 1.05 1.05
82 hnco c o n h -1 1 1 1 1 434.737 3.94 3.94
83 c-n2h2 h n -1 2 2 291.135 0.89 0.89
84 cf2 c f -1 1 2 258.782 7.00 7.00
85 co2 c o -1 1 2 390.141 1.65 1.65
86 fccf c f -1 2 2 386.087 12.03 12.04
87 dioxirane c o h -1 1 2 2 410.029 1.69 1.70
88 cf c f -1 1 1 132.721 4.78 4.78
89 ssh s h -1 2 1 165.128 0.93 0.93
90 hocl h o cl -1 1 1 1 166.229 0.51 0.51
91 nccn n c -1 2 2 502.037 0.50 0.50
92 n2 n -1 2 228.485 -1.75 -1.75
93 n2h n h -1 2 1 224.864 1.92 1.92
94 ocs o c s -1 1 1 1 335.747 2.67 2.68
95 sio si o -1 1 1 193.052 0.49 0.49
96 clcn cl c n -1 1 1 1 285.447 1.31 1.31
97 hoo h o -1 1 2 175.533 1.99 1.99
98 hcno c o n h -1 1 1 1 1 364.971 3.73 3.73
99 honc c o n h -1 1 1 1 1 350.149 6.03 6.03
100 hno h n o -1 1 1 1 205.890 0.62 0.62
101 hof h o f -1 1 1 1 158.653 0.78 0.78
102 c-hono h n o -1 1 1 2 312.219 2.24 2.24
103 t-hono h n o -1 1 1 2 312.649 1.45 1.45
104 cs2 c s -1 1 2 280.778 2.35 2.35
105 hnnn h n -1 1 3 331.785 4.48 4.49
106 cs c s -1 1 1 172.218 -1.02 -1.02
107 cn c n -1 1 1 181.350 -5.36 -5.36
108 so3 s o -1 1 3 346.943 0.29 0.30
109 ccl2 c cl -1 1 2 177.357 1.53 1.54
110 bn3pi b n -1 1 1 105.815 6.54 6.54
111 so2 s o -1 1 2 260.621 -2.14 -2.14
112 no n o -1 1 1 152.745 0.64 0.64
113 so s o -1 1 1 126.465 0.16 0.16
114 n2o n o -1 2 1 270.849 2.47 2.47
115 c-hooo h o -1 1 3 233.089 -0.25 -0.25
116 s2 s -1 2 104.251 -0.10 -0.10
117 p4 p -1 4 290.578 -6.51 -6.51
118 cl2 cl -1 2 59.750 0.45 0.45
119 o2 o -1 2 120.824 -0.16 -0.16
120 f2 f -1 2 39.042 -0.46 -0.46
121 t-hooo h o -1 1 3 233.297 -2.57 -2.57
122 s2o s o -1 2 1 208.781 -2.51 -2.51
123 p2 p -1 2 117.593 -3.39 -3.39
124 clf cl f -1 1 1 62.800 2.46 2.46
125 no2 n o -1 1 2 227.882 1.36 1.36
126 clo cl o -1 1 1 65.447 1.10 1.11
127 s3 s -1 3 168.364 -3.09 -3.08
128 cl2o cl o -1 2 1 101.457 2.22 2.22
129 s4-c2v s -1 4 234.348 -7.43 -7.42
130 of o f -1 1 1 53.075 2.92 2.92
131 c2 c -1 2 147.023 -27.98 -27.98
132 oclo o cl -1 2 1 128.120 -3.48 -3.48
133 f2o f o -1 2 1 93.780 3.20 3.20
134 b2 b -1 2 67.459 -8.57 -8.57
135 fo2 f o -1 1 2 134.721 -4.69 -4.69
136 cloo cl o -1 1 2 126.385 -3.72 -3.72
137 foof f o -1 2 2 152.369 -1.33 -1.32
138 o3 o -1 3 147.428 -7.81 -7.81
139 bn b n -1 1 1 105.239 -12.84 -12.84
140 be2 be -1 2 2.669 -0.99 -0.99
MD -0.03 -0.03
MAD 2.72 2.72
RMSD 4.23 4.23