Density functional: OLYP
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 | 2.27 | 2.27 | 2.75 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -3.80 | -3.24 | 0.05 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -2.06 | -2.03 | -0.29 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -5.33 | -3.48 | 1.57 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | -0.44 | 0.74 | 3.28 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -2.26 | -2.25 | -0.95 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 2.72 | 3.10 | 5.08 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -0.07 | -0.06 | 1.69 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -11.65 | -6.85 | 4.22 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 1.94 | 2.86 | 5.94 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 0.98 | 2.39 | 6.64 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | -3.48 | 3.08 | 10.75 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -9.46 | -7.15 | -2.32 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | 0.51 | 1.69 | 6.32 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -1.35 | 4.34 | 12.38 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -5.04 | 5.88 | 18.08 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -1.59 | -1.39 | 0.82 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 0.30 | 0.30 | 1.48 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -0.06 | 0.31 | 3.42 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 0.89 | 0.90 | 2.46 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | -1.50 | 5.76 | 12.73 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 0.41 | 4.76 | 11.88 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 1.21 | 4.31 | 7.19 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -2.28 | 5.07 | 16.41 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 1.99 | 2.37 | 5.76 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -3.54 | 4.94 | 13.46 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 3.51 | 6.90 | 13.06 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 0.06 | 3.21 | 9.98 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -0.27 | 3.63 | 8.12 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | 0.02 | 0.04 | 1.44 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 3.02 | 3.14 | 5.29 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 3.08 | 3.09 | 4.05 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 3.96 | 6.99 | 13.43 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -4.71 | -2.56 | -0.40 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | 0.43 | 0.51 | 2.21 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | 0.98 | 0.98 | 1.55 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 3.01 | 5.08 | 10.68 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 1.03 | 1.03 | 1.78 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | -1.24 | 2.78 | 11.79 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 1.79 | 7.37 | 14.82 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 3.19 | 6.94 | 16.58 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -25.85 | -22.44 | -17.38 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -8.32 | -6.27 | -3.54 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 1.78 | 5.82 | 12.02 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 2.98 | 8.92 | 15.43 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 1.38 | 5.49 | 7.81 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -16.20 | -15.05 | -11.76 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -4.28 | -3.85 | -1.70 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 0.88 | 2.28 | 7.32 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 3.29 | 6.25 | 12.48 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 2.57 | 4.62 | 10.22 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -5.77 | -5.73 | -4.07 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 0.18 | 7.43 | 16.59 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -0.80 | 0.46 | 4.65 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 3.19 | 5.09 | 8.12 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 4.70 | 6.06 | 10.39 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -2.14 | -2.13 | -0.74 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -5.65 | -4.43 | 0.95 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 1.72 | 2.73 | 6.37 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -19.63 | -15.91 | -8.01 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 2.42 | 3.78 | 7.26 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -6.62 | -6.44 | -2.62 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 7.16 | 9.57 | 15.72 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -2.25 | -2.22 | -0.46 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 3.72 | 6.99 | 11.55 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 6.27 | 7.21 | 11.73 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 3.59 | 9.22 | 15.81 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 5.12 | 7.51 | 10.43 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 1.81 | 3.91 | 8.52 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -1.05 | 3.02 | 6.66 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 3.08 | 4.56 | 8.76 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | 0.58 | 1.23 | 4.22 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 1.17 | 1.83 | 5.21 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 0.24 | 0.97 | 4.43 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 6.24 | 7.05 | 9.35 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -0.60 | -0.59 | 1.18 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 5.13 | 7.65 | 13.42 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 5.60 | 7.85 | 11.41 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 3.74 | 5.19 | 9.80 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 3.89 | 5.38 | 7.69 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 5.12 | 5.83 | 10.49 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 9.56 | 11.01 | 15.89 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 5.81 | 6.86 | 11.36 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 4.66 | 5.30 | 7.65 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 8.02 | 8.79 | 11.95 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 6.20 | 7.94 | 12.13 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 6.48 | 9.75 | 13.77 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 5.12 | 5.14 | 6.47 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 2.80 | 3.78 | 9.56 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 1.66 | 2.54 | 5.46 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 4.46 | 6.50 | 13.14 | ||||
92 | n2 | n | -1 | 2 | 228.485 | 0.17 | 0.17 | 2.10 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 8.40 | 8.76 | 11.99 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 7.48 | 8.50 | 13.47 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -4.65 | -4.62 | -2.25 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 2.73 | 4.13 | 9.04 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 9.93 | 10.52 | 12.38 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 15.02 | 16.63 | 21.22 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 6.49 | 8.20 | 12.97 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 6.15 | 6.74 | 9.18 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 5.82 | 6.58 | 7.89 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 12.96 | 14.69 | 18.72 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 13.35 | 14.53 | 18.74 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 6.09 | 7.60 | 14.80 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 16.95 | 18.39 | 23.91 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -0.43 | -0.40 | 3.06 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 3.41 | 3.41 | 5.70 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 5.13 | 7.45 | 14.37 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 3.73 | 5.24 | 11.87 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 4.67 | 4.68 | 7.11 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 3.64 | 4.43 | 8.95 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 7.26 | 7.27 | 8.78 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 6.96 | 6.98 | 9.24 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 17.50 | 18.49 | 21.94 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 19.24 | 21.40 | 24.08 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 4.81 | 4.87 | 9.08 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 0.19 | 0.81 | 24.83 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 0.09 | 0.25 | 3.71 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 14.65 | 14.66 | 15.87 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 6.97 | 7.02 | 7.77 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 20.38 | 22.03 | 24.82 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 5.06 | 6.12 | 12.89 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -1.64 | -1.61 | 3.32 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 3.36 | 3.42 | 5.01 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 21.60 | 22.30 | 25.48 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 7.66 | 7.71 | 9.79 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 3.91 | 5.53 | 14.82 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 2.99 | 4.51 | 9.61 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 2.86 | 7.50 | 23.56 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 10.37 | 10.40 | 11.34 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -13.60 | -13.60 | -10.82 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 16.88 | 17.68 | 21.94 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 14.50 | 15.27 | 16.91 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 0.96 | 0.97 | 4.22 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 23.51 | 24.47 | 26.29 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 19.04 | 20.48 | 23.36 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 29.87 | 31.76 | 34.29 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 18.10 | 18.76 | 21.33 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -5.74 | -5.73 | -3.30 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 2.52 | 4.25 | 8.83 | ||||||
MD | 2.91 | 4.60 | 8.87 | |||||||||||
MAD | 5.56 | 6.60 | 9.88 | |||||||||||
RMSD | 8.06 | 8.72 | 11.92 |