Density functional: OPBE
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 | -1.97 | -1.97 | -1.56 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -9.99 | -9.42 | -6.56 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -5.42 | -5.40 | -3.87 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -11.85 | -9.97 | -5.68 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | -5.35 | -4.37 | -2.09 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -5.05 | -5.04 | -3.92 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 5.38 | 5.67 | 7.42 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -2.90 | -2.89 | -1.37 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -17.01 | -12.10 | -2.38 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 1.54 | 2.18 | 4.99 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -0.49 | 0.46 | 4.41 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | -4.38 | 1.32 | 8.33 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -15.12 | -12.71 | -8.73 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -4.83 | -3.86 | 0.25 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 0.95 | 5.63 | 13.18 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 1.00 | 10.46 | 21.93 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -5.14 | -5.01 | -3.07 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | -1.78 | -1.78 | -0.76 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -0.60 | -0.33 | 2.42 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 0.26 | 0.27 | 1.62 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 2.83 | 9.09 | 15.55 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -0.66 | 2.90 | 9.49 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 1.98 | 4.60 | 7.18 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 3.83 | 10.00 | 20.62 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | -2.31 | -2.07 | 0.91 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | 0.88 | 8.23 | 16.13 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 2.80 | 5.46 | 11.20 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 2.12 | 4.60 | 10.88 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | 0.56 | 3.84 | 7.95 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | 0.86 | 0.87 | 2.09 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | -0.91 | -0.83 | 1.03 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 0.63 | 0.63 | 1.46 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 3.70 | 6.13 | 12.05 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -4.84 | -2.76 | -1.03 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -1.17 | -1.12 | 0.36 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | 0.36 | 0.36 | 0.84 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 6.58 | 8.18 | 13.33 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -0.39 | -0.39 | 0.25 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 5.45 | 8.65 | 17.08 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 7.04 | 11.70 | 18.66 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 9.88 | 12.82 | 21.81 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -26.22 | -22.71 | -18.54 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -5.65 | -3.79 | -1.42 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 6.93 | 10.33 | 16.00 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 12.21 | 17.29 | 23.26 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 5.26 | 8.82 | 10.89 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -18.62 | -17.42 | -14.59 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -8.10 | -7.65 | -5.81 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 2.18 | 3.17 | 7.81 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | -0.81 | 1.58 | 7.27 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 1.56 | 3.15 | 8.27 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -8.47 | -8.44 | -6.97 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 9.08 | 15.36 | 23.80 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 1.59 | 2.62 | 6.38 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 4.58 | 6.09 | 8.88 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 4.01 | 4.98 | 8.97 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -2.31 | -2.30 | -1.10 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -1.74 | -0.47 | 4.30 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 2.46 | 3.24 | 6.52 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -9.53 | -5.65 | 1.46 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 3.07 | 4.09 | 7.28 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -4.92 | -4.80 | -1.37 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 14.09 | 16.06 | 21.68 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -4.10 | -4.08 | -2.52 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 8.74 | 11.53 | 15.65 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 6.04 | 6.74 | 10.80 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 11.35 | 16.25 | 22.30 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 10.24 | 12.28 | 14.89 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 2.18 | 3.78 | 8.08 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 11.10 | 14.47 | 17.92 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 9.64 | 10.95 | 14.66 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -0.21 | 0.33 | 2.97 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 0.40 | 0.90 | 3.93 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 5.16 | 5.76 | 8.84 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 8.44 | 9.11 | 11.15 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | 1.33 | 1.34 | 2.87 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 13.53 | 15.87 | 20.86 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 15.30 | 17.16 | 20.41 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 7.22 | 8.53 | 12.59 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 3.55 | 4.71 | 6.86 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 1.64 | 2.18 | 6.30 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 13.90 | 15.13 | 19.49 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 2.25 | 2.99 | 7.06 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 9.42 | 9.91 | 12.03 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 15.32 | 15.96 | 18.77 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 16.57 | 18.20 | 21.83 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 13.36 | 16.16 | 19.73 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 7.13 | 7.14 | 8.30 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 7.16 | 8.04 | 13.17 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 3.84 | 4.47 | 7.17 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 8.20 | 9.96 | 15.99 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -2.64 | -2.64 | -0.98 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 5.38 | 5.62 | 8.49 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 15.81 | 16.67 | 21.16 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -7.36 | -7.35 | -5.26 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 8.68 | 9.99 | 14.34 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 11.15 | 11.57 | 13.27 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 20.17 | 21.50 | 25.63 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 9.96 | 11.50 | 15.72 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 5.42 | 5.84 | 8.04 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 5.65 | 6.21 | 7.43 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 15.97 | 17.33 | 21.00 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 16.13 | 17.05 | 20.86 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 15.72 | 17.00 | 23.61 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 16.97 | 18.15 | 23.11 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 3.02 | 3.04 | 6.08 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 4.09 | 4.09 | 6.07 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 17.55 | 19.69 | 25.79 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 13.89 | 15.06 | 21.19 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 4.93 | 4.94 | 7.05 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 9.76 | 10.48 | 14.45 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 7.54 | 7.55 | 8.85 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 9.47 | 9.48 | 11.46 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 21.19 | 22.01 | 25.08 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 22.35 | 24.11 | 26.59 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 9.68 | 9.72 | 13.45 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 16.47 | 16.87 | 38.35 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 5.09 | 5.19 | 8.28 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 18.18 | 18.18 | 19.23 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 7.44 | 7.47 | 8.13 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 23.12 | 24.48 | 27.05 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 13.08 | 14.05 | 20.09 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -4.18 | -4.15 | 0.21 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 5.49 | 5.53 | 6.93 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 27.25 | 27.78 | 30.64 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 10.69 | 10.72 | 12.55 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 13.72 | 15.20 | 23.63 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 8.42 | 9.60 | 14.38 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 18.13 | 22.17 | 37.17 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 11.44 | 11.46 | 12.28 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -9.99 | -9.98 | -7.58 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 26.21 | 26.96 | 30.68 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 16.79 | 17.43 | 18.89 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 7.72 | 7.73 | 10.58 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 26.88 | 27.72 | 29.33 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 23.34 | 24.61 | 27.23 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 33.97 | 35.62 | 37.90 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 23.94 | 24.42 | 26.76 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -7.37 | -7.36 | -5.24 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 4.81 | 6.00 | 10.51 | ||||||
MD | 5.19 | 6.63 | 10.48 | |||||||||||
MAD | 8.40 | 9.35 | 12.09 | |||||||||||
RMSD | 10.92 | 11.76 | 14.96 |