back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to W4-11 main page   back to MN12SX main page

W4-11 results

Density functional: MN12SX

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 0.74 0.75
2 alh3 al h -1 1 3 213.169 2.16 2.33
3 alh al h -1 1 1 73.570 1.53 1.61
4 sih4 si h -1 1 4 324.945 0.14 0.38
5 bh3 b h -1 1 3 281.287 6.81 6.90
6 bh b h -1 1 1 84.995 5.34 5.37
7 ch2-trip c h -1 1 2 190.745 -2.18 -2.13
8 sih si h -1 1 1 73.921 -2.72 -2.65
9 si2h6 si h -1 2 6 535.885 -2.77 -1.71
10 ch3 c h -1 1 3 307.870 -4.34 -4.26
11 ch4 c h -1 1 4 420.420 -4.47 -4.36
12 b2h6 b h -1 2 6 607.023 9.33 9.75
13 sih3f si h f -1 1 3 1 382.753 -0.93 -0.67
14 ph3 p h -1 1 3 242.267 -6.15 -5.98
15 c2h6 c h -1 2 6 713.080 -8.34 -8.00
16 propane c h -1 3 8 1007.909 -12.71 -12.02
17 ch2-sing c h -1 1 2 181.456 -0.86 -0.81
18 ch c h -1 1 1 84.221 -0.74 -0.71
19 h2s h s -1 2 1 183.913 0.13 0.23
20 hs h s -1 1 1 87.731 -0.05 -0.01
21 c2h5f c h f -1 2 5 1 721.502 -8.30 -7.93
22 ch3nh2 c n h -1 1 1 5 582.301 -4.02 -3.76
23 ch3f c f h -1 1 1 3 422.959 -4.09 -3.97
24 propene c h -1 3 6 861.578 -11.65 -11.07
25 nh3 n h -1 1 3 298.018 -0.84 -0.77
26 ethanol c o h -1 2 1 6 811.241 -8.77 -8.31
27 ch3nh c n h -1 1 1 4 474.629 -2.71 -2.49
28 c2h4 c h -1 2 4 564.095 -8.06 -7.80
29 methanol c o h -1 1 1 4 513.501 -4.49 -4.30
30 hcl h cl -1 1 1 107.499 0.36 0.40
31 nh2 n h -1 1 2 182.591 -0.44 -0.39
32 nh n h -1 1 1 83.096 -0.65 -0.63
33 ch2nh2 c n h -1 1 1 4 482.276 -3.46 -3.23
34 bhf2 b h f -1 1 1 2 410.973 3.32 3.44
35 h2o h o -1 2 1 232.974 -1.88 -1.85
36 hf h f -1 1 1 141.640 -1.90 -1.89
37 ch2ch c h -1 2 3 446.081 -6.29 -6.08
38 oh o h -1 1 1 107.208 -0.05 -0.03
39 propyne c h -1 3 4 705.605 -10.84 -10.41
40 acetaldehyde c o h -1 2 1 4 677.864 -8.24 -7.88
41 allene c h -1 3 4 704.100 -7.85 -7.40
42 sif4 si f -1 1 4 577.780 -6.93 -6.57
43 bf3 b f -1 1 3 470.973 2.60 2.74
44 c2h3f c f h -1 2 1 3 573.892 -6.66 -6.38
45 oxirane c o h -1 2 1 4 651.526 -6.85 -6.52
46 ch2f2 c f h -1 1 2 2 437.668 -3.59 -3.45
47 alf3 al f -1 1 3 430.967 -3.55 -3.31
48 bef2 be f -1 1 2 309.099 2.42 2.51
49 ch2c c h -1 2 2 359.934 -3.03 -2.85
50 n2h4 h n -1 4 2 438.281 0.02 0.21
51 ch2nh c n h -1 1 1 3 439.441 -3.98 -3.80
52 alf al f -1 1 1 163.780 -0.97 -0.87
53 acetic c o h -1 2 2 4 804.017 -8.26 -7.76
54 c2h2 c h -1 2 2 405.525 -8.34 -8.18
55 h2co h c o -1 2 1 1 374.658 -4.52 -4.40
56 h2cn h c n -1 2 1 1 343.749 -3.50 -3.36
57 bf b f -1 1 1 182.517 2.35 2.39
58 becl2 be cl -1 1 2 225.274 8.87 9.39
59 t-hcoh c o h -1 1 1 2 322.477 -0.78 -0.67
60 alcl3 al cl -1 1 3 312.651 4.72 6.17
61 c-hcoh c o h -1 1 1 2 317.647 -0.28 -0.17
62 alcl al cl -1 1 1 122.618 2.25 2.71
63 ketene c o h -1 2 1 2 533.462 -4.42 -4.16
64 sif si f -1 1 1 142.710 -4.95 -4.87
65 formic c o h -1 1 2 2 501.899 -4.23 -4.03
66 hcnh c n h -1 1 1 2 336.249 -3.48 -3.34
67 glyoxal c o h -1 2 2 2 635.101 -9.04 -8.65
68 hcof c o f h -1 1 1 1 1 403.743 -4.42 -4.28
69 nh2cl n cl h -1 1 1 2 248.059 0.89 1.09
70 cf4 c f -1 1 4 478.760 -0.76 -0.57
71 hccf c f h -1 2 1 1 398.472 -5.57 -5.39
72 hcn h c n -1 1 1 1 313.418 -6.05 -5.95
73 hnc h c n -1 1 1 1 298.203 -1.57 -1.46
74 cch c h -1 2 1 266.163 -7.97 -7.84
75 hco h c o -1 1 1 1 279.422 -4.69 -4.61
76 co c o -1 1 1 259.727 -4.17 -4.12
77 oxirene c o h -1 2 1 2 456.072 -7.97 -7.73
78 f2co c o f -1 1 1 2 420.636 -2.18 -2.03
79 hocn c o n h -1 1 1 1 1 410.066 -3.26 -3.08
80 hooh h o -1 2 2 269.089 -0.66 -0.58
81 t-n2h2 h n -1 2 2 296.534 -1.70 -1.58
82 hnco c o n h -1 1 1 1 1 434.737 -1.69 -1.51
83 c-n2h2 h n -1 2 2 291.135 -1.23 -1.11
84 cf2 c f -1 1 2 258.782 0.47 0.55
85 co2 c o -1 1 2 390.141 -4.42 -4.30
86 fccf c f -1 2 2 386.087 -3.66 -3.46
87 dioxirane c o h -1 1 2 2 410.029 -3.80 -3.63
88 cf c f -1 1 1 132.721 -0.70 -0.66
89 ssh s h -1 2 1 165.128 1.86 2.27
90 hocl h o cl -1 1 1 1 166.229 0.08 0.20
91 nccn n c -1 2 2 502.037 -8.34 -8.00
92 n2 n -1 2 228.485 -5.40 -5.35
93 n2h n h -1 2 1 224.864 -2.07 -1.99
94 ocs o c s -1 1 1 1 335.747 -1.02 -0.73
95 sio si o -1 1 1 193.052 -7.66 -7.54
96 clcn cl c n -1 1 1 1 285.447 -3.57 -3.29
97 hoo h o -1 1 2 175.533 -0.57 -0.52
98 hcno c o n h -1 1 1 1 1 364.971 -5.65 -5.46
99 honc c o n h -1 1 1 1 1 350.149 -1.49 -1.30
100 hno h n o -1 1 1 1 205.890 -3.05 -2.99
101 hof h o f -1 1 1 1 158.653 -0.03 0.01
102 c-hono h n o -1 1 1 2 312.219 -4.28 -4.14
103 t-hono h n o -1 1 1 2 312.649 -4.79 -4.66
104 cs2 c s -1 1 2 280.778 1.60 2.20
105 hnnn h n -1 1 3 331.785 -1.68 -1.49
106 cs c s -1 1 1 172.218 -2.80 -2.62
107 cn c n -1 1 1 181.350 -9.13 -9.06
108 so3 s o -1 1 3 346.943 -5.36 -5.01
109 ccl2 c cl -1 1 2 177.357 1.81 2.27
110 bn3pi b n -1 1 1 105.815 4.14 4.23
111 so2 s o -1 1 2 260.621 -6.52 -6.31
112 no n o -1 1 1 152.745 -5.62 -5.58
113 so s o -1 1 1 126.465 -0.37 -0.28
114 n2o n o -1 2 1 270.849 -5.68 -5.55
115 c-hooo h o -1 1 3 233.089 -6.28 -6.16
116 s2 s -1 2 104.251 3.81 4.14
117 p4 p -1 4 290.578 -28.85 -26.53
118 cl2 cl -1 2 59.750 1.29 1.51
119 o2 o -1 2 120.824 -6.41 -6.39
120 f2 f -1 2 39.042 -1.25 -1.24
121 t-hooo h o -1 1 3 233.297 -8.31 -8.19
122 s2o s o -1 2 1 208.781 -3.54 -3.04
123 p2 p -1 2 117.593 -17.65 -17.19
124 clf cl f -1 1 1 62.800 0.39 0.45
125 no2 n o -1 1 2 227.882 -7.96 -7.86
126 clo cl o -1 1 1 65.447 0.54 0.62
127 s3 s -1 3 168.364 -0.31 0.63
128 cl2o cl o -1 2 1 101.457 -0.11 0.24
129 s4-c2v s -1 4 234.348 -3.55 -1.70
130 of o f -1 1 1 53.075 0.44 0.46
131 c2 c -1 2 147.023 -30.13 -30.03
132 oclo o cl -1 2 1 128.120 -6.10 -5.92
133 f2o f o -1 2 1 93.780 -0.34 -0.29
134 b2 b -1 2 67.459 -0.79 -0.60
135 fo2 f o -1 1 2 134.721 -12.01 -11.94
136 cloo cl o -1 1 2 126.385 -9.01 -8.84
137 foof f o -1 2 2 152.369 -8.02 -7.91
138 o3 o -1 3 147.428 -16.09 -16.01
139 bn b n -1 1 1 105.239 -13.09 -13.00
140 be2 be -1 2 2.669 8.72 9.17
MD -3.43 -3.20
MAD 4.56 4.45
RMSD 6.47 6.29