Density functional: M05
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 | -0.38 | -0.38 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -1.33 | -1.24 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -0.00 | 0.00 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -2.70 | -2.48 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 1.95 | 2.01 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -1.29 | -1.29 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 1.46 | 1.47 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | 0.93 | 0.93 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -4.17 | -3.46 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 2.04 | 2.06 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 0.87 | 0.90 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | -0.64 | -0.20 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -3.67 | -3.32 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -1.76 | -1.71 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 0.87 | 1.27 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 0.14 | 1.14 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | 1.10 | 1.11 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 0.38 | 0.38 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -2.03 | -2.02 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | -0.65 | -0.64 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 0.74 | 1.34 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -0.59 | -0.31 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 0.86 | 1.05 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -1.53 | -0.91 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | -1.41 | -1.40 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -1.73 | -1.00 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 2.42 | 2.59 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | -1.64 | -1.45 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -1.31 | -1.08 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -0.00 | 0.00 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 0.49 | 0.50 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 1.15 | 1.15 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 1.48 | 1.67 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -0.01 | 0.20 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -3.16 | -3.16 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -1.31 | -1.31 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 1.02 | 1.14 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -1.28 | -1.28 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | -0.46 | -0.17 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 0.88 | 1.31 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | -0.30 | -0.02 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -11.33 | -10.87 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -0.58 | -0.43 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | -0.52 | -0.20 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 5.02 | 5.41 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 1.27 | 1.52 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -5.91 | -5.72 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -1.23 | -1.16 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 0.58 | 0.62 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | -1.85 | -1.67 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | -1.61 | -1.51 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -1.37 | -1.37 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -0.10 | 0.60 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -2.11 | -2.04 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | -0.05 | 0.04 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 0.92 | 0.96 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -0.23 | -0.23 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 3.44 | 3.65 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -0.18 | -0.13 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | 1.01 | 1.64 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -0.01 | 0.04 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | 0.88 | 0.88 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 4.47 | 4.66 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -1.02 | -1.02 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 0.21 | 0.43 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 0.49 | 0.54 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | -1.27 | -0.82 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 2.07 | 2.20 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | -1.09 | -1.00 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 2.26 | 2.46 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 2.81 | 2.93 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -3.05 | -3.02 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -0.79 | -0.76 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -2.03 | -1.99 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 0.75 | 0.79 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -2.23 | -2.23 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 1.64 | 1.88 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 4.79 | 4.91 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 0.62 | 0.75 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -8.04 | -7.96 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | -3.48 | -3.43 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 6.66 | 6.77 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | -3.48 | -3.45 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 2.90 | 2.92 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 6.75 | 6.79 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 6.39 | 6.56 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | -3.50 | -3.31 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 2.54 | 2.54 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 0.93 | 1.00 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -4.37 | -4.34 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | -4.01 | -3.85 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -5.57 | -5.57 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | -1.11 | -1.10 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 5.65 | 5.72 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -5.79 | -5.79 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 1.63 | 1.76 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | -3.20 | -3.18 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 6.83 | 6.94 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 1.70 | 1.85 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -4.46 | -4.44 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | -8.45 | -8.42 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | -1.47 | -1.39 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | -1.57 | -1.48 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 4.49 | 4.59 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 6.50 | 6.60 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -2.44 | -2.43 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -1.78 | -1.78 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | -0.19 | -0.02 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 6.59 | 6.67 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | -2.15 | -2.15 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -5.18 | -5.12 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | -2.57 | -2.57 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | -1.89 | -1.89 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 6.91 | 6.96 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | -6.47 | -6.36 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 2.16 | 2.16 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 20.90 | 20.93 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 1.20 | 1.20 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 0.91 | 0.91 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | -10.67 | -10.67 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | -6.63 | -6.51 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | -1.68 | -1.59 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -3.23 | -3.22 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | -3.86 | -3.86 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 4.59 | 4.62 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | -0.79 | -0.79 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 1.55 | 1.69 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -5.63 | -5.56 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 1.22 | 1.57 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | -4.44 | -4.44 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -18.42 | -18.42 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 1.84 | 1.91 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | -10.98 | -10.94 | ||||
134 | b2 | b | -1 | 2 | 67.459 | -4.54 | -4.54 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | -5.20 | -5.13 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | -1.86 | -1.74 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | -9.86 | -9.72 | ||||
138 | o3 | o | -1 | 3 | 147.428 | -10.65 | -10.62 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -12.25 | -12.25 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 2.22 | 2.29 | ||||||
MD | -0.78 | -0.65 | |||||||||||
MAD | 2.99 | 2.99 | |||||||||||
RMSD | 4.46 | 4.45 |