Density functional: M11L
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 | 1.12 | 1.12 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | 2.26 | 2.40 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -0.71 | -0.70 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | 1.01 | 1.39 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 4.20 | 4.29 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | 4.17 | 4.17 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | -4.53 | -4.51 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -0.36 | -0.36 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -0.90 | 0.20 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | -4.61 | -4.57 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -4.89 | -4.83 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 0.43 | 1.15 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -4.66 | -4.06 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -0.57 | -0.48 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -9.79 | -9.13 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -14.98 | -13.44 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | 1.68 | 1.68 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 1.98 | 1.98 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | 4.22 | 4.24 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 2.66 | 2.66 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | -14.93 | -13.97 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -5.00 | -4.52 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | -10.13 | -9.79 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -14.17 | -13.24 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 0.34 | 0.36 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -13.68 | -12.53 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | -0.58 | -0.28 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | -10.09 | -9.78 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -8.85 | -8.42 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | 3.06 | 3.06 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 3.49 | 3.49 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 2.31 | 2.31 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | -4.05 | -3.75 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -8.16 | -7.78 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -3.81 | -3.81 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -5.41 | -5.41 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | -5.89 | -5.71 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 0.09 | 0.10 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | -13.48 | -13.06 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | -10.70 | -10.01 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | -10.15 | -9.77 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -23.05 | -22.22 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -11.01 | -10.74 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | -13.08 | -12.59 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | -12.64 | -11.96 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | -12.44 | -11.97 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -25.88 | -25.56 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -13.80 | -13.68 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | -1.76 | -1.68 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 0.09 | 0.40 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | -3.96 | -3.79 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -11.75 | -11.75 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -11.79 | -10.74 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -10.38 | -10.27 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | -6.85 | -6.70 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | -1.18 | -1.10 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -3.24 | -3.24 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 8.82 | 9.19 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -1.89 | -1.80 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | 3.74 | 4.87 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -1.04 | -0.94 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -0.88 | -0.87 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | -4.47 | -4.21 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -8.69 | -8.68 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | -7.31 | -6.92 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | -0.83 | -0.76 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | -13.42 | -12.67 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | -8.68 | -8.43 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 1.62 | 1.79 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -8.65 | -8.27 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | -11.51 | -11.32 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -5.35 | -5.30 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -1.20 | -1.16 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -7.06 | -7.00 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | -4.35 | -4.28 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -5.46 | -5.46 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | -14.58 | -14.17 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | -5.96 | -5.75 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -3.06 | -2.84 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -7.18 | -7.05 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 0.45 | 0.52 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 2.41 | 2.58 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 1.33 | 1.38 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | -3.45 | -3.41 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | -1.21 | -1.14 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | -15.45 | -15.18 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | -13.45 | -13.10 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 0.46 | 0.46 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 7.83 | 7.97 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -3.63 | -3.57 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | -5.57 | -5.32 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -1.94 | -1.94 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 2.81 | 2.83 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 5.10 | 5.21 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -13.32 | -13.31 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 0.39 | 0.62 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | -4.62 | -4.59 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | -1.88 | -1.72 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | -2.08 | -1.81 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -4.27 | -4.23 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | -8.60 | -8.54 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | -2.05 | -1.90 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | -2.47 | -2.34 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 13.35 | 13.54 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 9.99 | 10.15 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 4.45 | 4.45 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -1.70 | -1.70 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 4.46 | 4.78 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 10.49 | 10.63 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 5.97 | 5.97 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -2.20 | -2.09 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | -4.18 | -4.18 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 0.98 | 0.98 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 5.64 | 5.74 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | -8.95 | -8.75 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 11.58 | 11.58 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -11.65 | -11.61 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 1.69 | 1.70 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | -7.89 | -7.89 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | -10.69 | -10.69 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | -9.84 | -9.66 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 6.29 | 6.45 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -4.89 | -4.88 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | -6.56 | -6.56 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | -0.12 | -0.07 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | -0.12 | -0.12 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 15.01 | 15.27 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -4.12 | -3.98 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 19.70 | 20.33 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | -5.29 | -5.29 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -18.81 | -18.81 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 3.07 | 3.19 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | -11.75 | -11.67 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 4.97 | 4.97 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | -12.88 | -12.76 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | -4.34 | -4.13 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | -14.18 | -13.93 | ||||
138 | o3 | o | -1 | 3 | 147.428 | -15.14 | -15.10 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -7.40 | -7.40 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 18.42 | 18.55 | ||||||
MD | -3.66 | -3.45 | |||||||||||
MAD | 6.57 | 6.46 | |||||||||||
RMSD | 8.43 | 8.26 |