Density functional: PBE
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 | -4.77 | -4.77 | -4.71 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -9.77 | -9.62 | -9.09 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -4.53 | -4.53 | -4.24 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -11.28 | -10.98 | -10.16 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | -2.94 | -2.87 | -2.41 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -3.92 | -3.92 | -3.74 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 3.76 | 3.77 | 4.08 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -2.08 | -2.08 | -1.81 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -15.40 | -14.44 | -12.23 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 2.10 | 2.13 | 2.63 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -0.40 | -0.35 | 0.35 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 1.07 | 1.69 | 3.28 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -9.17 | -8.65 | -7.98 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -2.97 | -2.90 | -2.11 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 3.63 | 4.23 | 5.70 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 6.98 | 8.48 | 10.78 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -2.70 | -2.69 | -2.38 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 0.34 | 0.34 | 0.50 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -1.77 | -1.76 | -1.27 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 0.29 | 0.29 | 0.52 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 10.15 | 11.03 | 12.33 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 8.49 | 8.90 | 10.16 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 6.07 | 6.32 | 6.89 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 11.99 | 12.91 | 15.01 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 3.78 | 3.79 | 4.26 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | 9.97 | 11.04 | 12.64 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 12.63 | 12.88 | 14.00 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 7.41 | 7.70 | 8.89 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | 6.29 | 6.62 | 7.48 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -1.07 | -1.07 | -0.87 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 5.79 | 5.79 | 6.08 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 5.21 | 5.21 | 5.34 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 13.88 | 14.15 | 15.25 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | 6.98 | 7.25 | 7.62 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | 0.89 | 0.90 | 1.12 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | 0.04 | 0.04 | 0.11 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 11.77 | 11.94 | 12.91 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 2.46 | 2.46 | 2.55 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 15.23 | 15.69 | 17.33 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 16.55 | 17.21 | 18.57 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 19.71 | 20.16 | 21.88 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -5.63 | -5.00 | -4.15 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | 10.11 | 10.30 | 10.84 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 15.92 | 16.37 | 17.47 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 18.29 | 18.85 | 20.16 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 12.71 | 13.04 | 13.60 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -3.73 | -3.42 | -2.88 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | 6.70 | 6.81 | 7.13 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 9.48 | 9.53 | 10.41 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 14.62 | 14.88 | 15.92 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 12.48 | 12.63 | 13.57 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -0.79 | -0.79 | -0.49 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 23.90 | 24.95 | 26.53 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 9.26 | 9.37 | 10.09 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 11.22 | 11.33 | 11.91 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 15.72 | 15.78 | 16.53 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | 4.25 | 4.25 | 4.46 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 4.59 | 4.88 | 5.95 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 9.67 | 9.75 | 10.33 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -6.20 | -5.33 | -3.36 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 10.17 | 10.24 | 10.84 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -1.91 | -1.90 | -1.06 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 24.65 | 24.94 | 25.98 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | 3.07 | 3.07 | 3.36 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 20.36 | 20.66 | 21.51 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 17.72 | 17.80 | 18.51 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 28.00 | 28.66 | 29.95 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 19.93 | 20.11 | 20.69 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 10.27 | 10.39 | 11.27 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 23.83 | 24.10 | 24.96 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 19.83 | 19.99 | 20.71 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | 12.83 | 12.87 | 13.36 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 13.09 | 13.12 | 13.67 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 10.81 | 10.85 | 11.44 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 15.69 | 15.75 | 16.13 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | 9.19 | 9.19 | 9.45 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 23.20 | 23.53 | 24.46 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 26.99 | 27.14 | 27.84 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 23.98 | 24.17 | 24.92 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 12.86 | 12.96 | 13.37 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 17.80 | 17.87 | 18.55 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 29.67 | 29.85 | 30.63 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 18.34 | 18.39 | 19.10 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 17.39 | 17.43 | 17.82 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 26.00 | 26.05 | 26.59 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 29.77 | 30.00 | 30.72 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 23.59 | 23.85 | 24.63 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 12.28 | 12.28 | 12.47 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 8.39 | 8.49 | 9.61 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 9.09 | 9.13 | 9.66 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 36.39 | 36.62 | 37.84 | ||||
92 | n2 | n | -1 | 2 | 228.485 | 14.73 | 14.73 | 15.00 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 22.17 | 22.18 | 22.66 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 23.72 | 23.80 | 24.75 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | 3.40 | 3.40 | 3.81 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 21.19 | 21.35 | 22.27 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 19.41 | 19.43 | 19.73 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 35.99 | 36.14 | 36.93 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 26.44 | 26.65 | 27.44 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 17.21 | 17.24 | 17.62 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 13.54 | 13.58 | 13.81 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 32.58 | 32.68 | 33.39 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 32.81 | 32.95 | 33.59 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 20.52 | 20.65 | 22.19 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 41.25 | 41.39 | 42.29 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 7.16 | 7.17 | 7.76 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 16.08 | 16.08 | 16.42 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 28.17 | 28.40 | 29.69 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 16.69 | 16.78 | 18.15 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | -18.32 | -18.32 | -17.94 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 19.74 | 19.82 | 20.60 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 19.22 | 19.22 | 19.43 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 14.63 | 14.63 | 14.99 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 39.86 | 39.93 | 40.51 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 37.58 | 37.73 | 38.27 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 10.99 | 10.99 | 11.80 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 18.86 | 18.89 | 23.84 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 5.94 | 5.95 | 6.59 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 22.56 | 22.56 | 22.73 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 13.69 | 13.69 | 13.79 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 38.38 | 38.56 | 39.04 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 19.65 | 19.77 | 21.10 | ||||
123 | p2 | p | -1 | 2 | 117.593 | 4.09 | 4.10 | 5.09 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 9.41 | 9.41 | 9.66 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 41.65 | 41.69 | 42.21 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 15.80 | 15.80 | 16.13 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 16.98 | 17.16 | 19.21 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 17.98 | 18.08 | 19.15 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 25.09 | 25.53 | 29.42 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 18.73 | 18.73 | 18.86 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -3.12 | -3.12 | -2.70 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 32.90 | 32.99 | 33.70 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 29.52 | 29.57 | 29.85 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 9.18 | 9.18 | 9.75 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 39.92 | 40.01 | 40.33 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 34.87 | 35.02 | 35.60 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 53.52 | 53.73 | 54.18 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 37.14 | 37.17 | 37.60 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | 6.70 | 6.70 | 7.08 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 6.99 | 7.08 | 8.21 | ||||||
MD | 13.35 | 13.53 | 14.31 | |||||||||||
MAD | 14.96 | 15.09 | 15.68 | |||||||||||
RMSD | 18.50 | 18.63 | 19.26 |