Density functional: O3LYP
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) | D3(BJ) | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | h2 | h | -1 | 2 | 109.493 | 1.63 | 1.63 | 1.68 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | 1.93 | 2.16 | 3.28 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -0.31 | -0.30 | 0.34 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | 4.84 | 5.47 | 6.67 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 8.45 | 8.61 | 9.10 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -0.11 | -0.11 | 0.15 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 9.41 | 9.45 | 9.77 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | 1.83 | 1.83 | 2.34 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | 9.04 | 10.93 | 16.80 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 12.11 | 12.18 | 12.69 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 14.89 | 14.99 | 15.66 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 23.06 | 24.28 | 26.05 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | 6.79 | 7.78 | 8.82 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | 8.87 | 9.03 | 10.16 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 27.50 | 28.60 | 29.89 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 39.36 | 42.01 | 43.97 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | 3.95 | 3.96 | 4.31 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 2.28 | 2.28 | 2.47 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | 6.69 | 6.72 | 7.43 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 4.07 | 4.07 | 4.43 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 32.52 | 34.14 | 35.11 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 25.82 | 26.61 | 27.68 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 19.82 | 20.37 | 20.71 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 35.84 | 37.45 | 39.77 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 12.71 | 12.73 | 13.18 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | 35.18 | 37.15 | 38.37 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 24.02 | 24.52 | 25.58 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 22.74 | 23.25 | 24.60 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | 22.87 | 23.56 | 24.19 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | 3.83 | 3.83 | 4.11 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 8.85 | 8.86 | 9.15 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 5.08 | 5.08 | 5.21 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 26.20 | 26.71 | 27.80 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | 17.30 | 17.93 | 18.20 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | 9.34 | 9.34 | 9.56 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | 5.87 | 5.87 | 5.94 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 21.72 | 22.02 | 23.23 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 4.99 | 4.99 | 5.09 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 30.77 | 31.50 | 33.71 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 32.60 | 33.76 | 35.15 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 34.65 | 35.34 | 37.72 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | 10.91 | 12.27 | 13.69 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | 20.74 | 21.18 | 21.80 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 29.69 | 30.53 | 31.72 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 35.11 | 36.24 | 37.45 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 25.50 | 26.26 | 26.54 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | 6.69 | 7.22 | 8.63 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | 11.39 | 11.59 | 12.08 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 15.88 | 16.01 | 17.20 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 24.84 | 25.35 | 26.23 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 20.58 | 20.86 | 21.90 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | 2.36 | 2.36 | 3.17 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 42.10 | 43.91 | 45.51 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 16.11 | 16.31 | 17.29 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 18.50 | 18.76 | 19.34 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 18.51 | 18.63 | 19.52 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | 7.09 | 7.09 | 7.43 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 7.83 | 8.44 | 11.48 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 17.11 | 17.27 | 17.93 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | 0.56 | 2.42 | 10.88 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 17.36 | 17.52 | 18.19 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | 0.20 | 0.22 | 4.22 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 32.04 | 32.50 | 33.93 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | 5.72 | 5.73 | 6.41 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 29.61 | 30.25 | 31.06 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 20.62 | 20.74 | 21.63 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 35.66 | 36.91 | 38.38 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 26.02 | 26.42 | 27.00 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 15.09 | 15.36 | 16.60 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 36.43 | 37.05 | 37.85 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 25.15 | 25.48 | 26.46 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | 12.20 | 12.29 | 12.93 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 13.59 | 13.66 | 14.40 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 12.56 | 12.67 | 13.55 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 17.94 | 18.06 | 18.52 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | 8.98 | 8.98 | 9.37 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 29.18 | 29.86 | 30.96 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 32.94 | 33.29 | 34.09 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 24.89 | 25.26 | 26.20 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 18.54 | 18.76 | 19.10 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 17.82 | 17.94 | 18.68 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 30.59 | 30.89 | 31.93 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 18.05 | 18.14 | 18.92 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 20.59 | 20.67 | 21.17 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 26.38 | 26.50 | 27.25 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 33.51 | 33.98 | 34.97 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 28.54 | 29.12 | 29.82 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 12.29 | 12.29 | 12.56 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 12.25 | 12.47 | 15.61 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 12.34 | 12.44 | 13.25 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 27.13 | 27.54 | 29.51 | ||||
92 | n2 | n | -1 | 2 | 228.485 | 7.25 | 7.25 | 7.63 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 17.59 | 17.62 | 18.20 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 23.63 | 23.81 | 25.81 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | 3.70 | 3.70 | 4.73 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 17.49 | 17.86 | 19.61 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 19.90 | 19.96 | 20.28 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 33.83 | 34.11 | 35.15 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 26.07 | 26.51 | 27.48 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 15.20 | 15.25 | 15.68 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 15.03 | 15.12 | 15.32 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 29.68 | 29.92 | 30.67 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 29.54 | 29.76 | 30.51 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 20.15 | 20.45 | 24.60 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 32.53 | 32.81 | 33.90 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 5.76 | 5.76 | 7.24 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 8.58 | 8.58 | 9.13 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 30.19 | 30.71 | 32.94 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 15.32 | 15.55 | 18.85 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 10.51 | 10.51 | 11.23 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 19.41 | 19.59 | 21.05 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 13.61 | 13.61 | 13.89 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 13.92 | 13.92 | 14.65 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 29.92 | 30.07 | 30.81 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 32.35 | 32.69 | 33.17 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 11.04 | 11.05 | 13.82 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 21.31 | 21.37 | 40.97 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 6.28 | 6.29 | 8.09 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 20.60 | 20.60 | 20.81 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 10.40 | 10.41 | 10.52 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 32.11 | 32.42 | 32.91 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 17.99 | 18.26 | 22.01 | ||||
123 | p2 | p | -1 | 2 | 117.593 | 4.12 | 4.12 | 8.09 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 9.47 | 9.48 | 9.90 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 33.48 | 33.56 | 34.21 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 13.07 | 13.07 | 13.68 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 15.07 | 15.50 | 22.26 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 15.03 | 15.26 | 17.66 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 20.16 | 21.19 | 33.90 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 14.59 | 14.59 | 14.74 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -11.47 | -11.47 | -10.68 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 28.71 | 28.91 | 30.13 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 23.39 | 23.52 | 23.78 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 3.78 | 3.78 | 5.29 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 29.05 | 29.25 | 29.54 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 25.33 | 25.67 | 26.57 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 39.06 | 39.47 | 39.87 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 25.20 | 25.27 | 25.79 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -3.21 | -3.21 | -2.49 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 4.05 | 4.26 | 7.64 | ||||||
MD | 17.75 | 18.10 | 19.47 | |||||||||||
MAD | 17.96 | 18.32 | 19.66 | |||||||||||
RMSD | 20.83 | 21.25 | 22.55 |