Density functional: BPBE
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 | -4.17 | -4.17 | -4.06 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -10.79 | -10.37 | -9.33 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -4.93 | -4.93 | -4.29 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -13.55 | -12.62 | -11.21 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | -5.48 | -5.27 | -4.44 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -4.76 | -4.76 | -4.38 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 1.80 | 1.85 | 2.42 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -2.61 | -2.61 | -2.02 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -20.99 | -18.35 | -13.99 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | -1.42 | -1.32 | -0.40 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -5.26 | -5.12 | -3.85 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | -7.88 | -6.16 | -3.46 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -13.67 | -12.15 | -11.18 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -5.47 | -5.26 | -3.71 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -7.02 | -5.33 | -2.99 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -9.86 | -5.82 | -2.37 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -5.26 | -5.25 | -4.65 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | -0.89 | -0.89 | -0.58 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -3.92 | -3.87 | -2.89 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | -0.73 | -0.73 | -0.25 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | -3.06 | -0.63 | 1.22 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -1.96 | -0.77 | 1.27 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | -0.95 | -0.22 | 0.61 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -3.19 | -0.76 | 2.87 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | -1.02 | -0.99 | -0.13 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -5.07 | -2.15 | 0.17 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 3.56 | 4.28 | 6.22 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | -1.72 | -0.94 | 1.21 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -2.53 | -1.55 | -0.23 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -2.30 | -2.30 | -1.88 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 2.58 | 2.59 | 3.13 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 3.68 | 3.68 | 3.92 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 4.36 | 5.12 | 7.05 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -0.72 | 0.11 | 0.58 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -2.44 | -2.43 | -2.01 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -1.62 | -1.62 | -1.49 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 3.83 | 4.29 | 6.12 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 0.75 | 0.75 | 0.93 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 1.88 | 3.03 | 6.16 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 3.38 | 5.13 | 7.40 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 6.27 | 7.36 | 10.69 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -17.29 | -15.39 | -14.12 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | 0.02 | 0.60 | 1.52 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 4.28 | 5.50 | 7.40 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 4.88 | 6.47 | 8.59 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 3.08 | 4.07 | 4.83 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -11.58 | -10.71 | -9.71 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | 0.71 | 1.01 | 1.59 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 2.29 | 2.45 | 4.18 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 4.29 | 5.07 | 6.78 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 3.75 | 4.16 | 5.90 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -3.92 | -3.92 | -3.24 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 6.22 | 8.92 | 11.49 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 1.67 | 1.94 | 3.35 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 4.20 | 4.53 | 5.55 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 8.26 | 8.42 | 9.85 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | 0.38 | 0.38 | 0.82 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -0.21 | 0.64 | 2.98 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 2.61 | 2.86 | 3.92 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -12.69 | -10.13 | -5.75 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 3.10 | 3.30 | 4.42 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -4.26 | -4.23 | -2.17 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 13.14 | 13.83 | 15.86 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | 0.03 | 0.03 | 0.69 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 8.76 | 9.64 | 11.05 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 9.92 | 10.12 | 11.49 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 12.58 | 14.42 | 16.57 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 10.20 | 10.73 | 11.72 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 3.75 | 4.10 | 5.81 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 8.58 | 9.39 | 10.83 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 9.85 | 10.29 | 11.67 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | 5.81 | 5.93 | 6.88 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 6.07 | 6.16 | 7.25 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 4.75 | 4.88 | 6.06 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 9.54 | 9.70 | 10.42 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | 3.89 | 3.89 | 4.42 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 11.42 | 12.36 | 13.99 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 14.75 | 15.20 | 16.48 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 12.85 | 13.40 | 14.77 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 5.76 | 6.06 | 6.75 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 9.36 | 9.55 | 10.81 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 18.50 | 18.94 | 20.46 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 9.88 | 10.01 | 11.35 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 9.34 | 9.44 | 10.20 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 16.53 | 16.68 | 17.74 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 17.45 | 18.06 | 19.42 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 12.32 | 13.09 | 14.37 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 8.26 | 8.26 | 8.65 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 4.38 | 4.67 | 7.15 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 4.10 | 4.22 | 5.29 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 21.55 | 22.16 | 24.65 | ||||
92 | n2 | n | -1 | 2 | 228.485 | 8.25 | 8.25 | 8.80 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 14.77 | 14.81 | 15.75 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 15.29 | 15.53 | 17.57 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -0.45 | -0.44 | 0.48 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 12.21 | 12.69 | 14.58 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 13.38 | 13.45 | 14.02 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 24.50 | 24.88 | 26.42 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 15.39 | 16.02 | 17.45 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 10.37 | 10.44 | 11.17 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 8.20 | 8.31 | 8.72 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 21.03 | 21.35 | 22.64 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 21.40 | 21.76 | 22.96 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 13.12 | 13.50 | 17.01 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 28.72 | 29.14 | 30.83 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 2.92 | 2.93 | 4.27 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 10.20 | 10.20 | 10.91 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 15.67 | 16.36 | 18.93 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 9.61 | 9.90 | 12.94 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 12.72 | 12.72 | 13.54 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 11.27 | 11.51 | 13.13 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 13.47 | 13.47 | 13.89 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 10.57 | 10.57 | 11.36 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 28.92 | 29.12 | 30.24 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 27.09 | 27.53 | 28.44 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 7.82 | 7.83 | 9.74 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 8.64 | 8.72 | 20.62 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 3.09 | 3.11 | 4.59 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 17.51 | 17.51 | 17.85 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 10.10 | 10.10 | 10.30 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 28.00 | 28.46 | 29.31 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 12.17 | 12.51 | 15.51 | ||||
123 | p2 | p | -1 | 2 | 117.593 | 1.07 | 1.08 | 3.46 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 6.12 | 6.13 | 6.65 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 31.31 | 31.42 | 32.44 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 11.89 | 11.89 | 12.60 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 10.54 | 11.09 | 15.87 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 10.97 | 11.27 | 13.62 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 15.18 | 16.49 | 25.61 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 14.66 | 14.67 | 14.92 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -8.94 | -8.94 | -8.02 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 24.27 | 24.54 | 25.99 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 21.77 | 21.93 | 22.43 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 5.86 | 5.86 | 7.15 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 31.28 | 31.55 | 32.08 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 26.90 | 27.35 | 28.46 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 41.27 | 41.87 | 42.61 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 27.34 | 27.43 | 28.26 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | 1.16 | 1.16 | 1.98 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 5.55 | 5.81 | 8.41 | ||||||
MD | 6.24 | 6.75 | 8.26 | |||||||||||
MAD | 9.31 | 9.36 | 10.24 | |||||||||||
RMSD | 12.22 | 12.33 | 13.28 |