Density functional: PBEhPBE
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 | -4.97 | -4.97 | -4.94 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -9.94 | -9.76 | -9.06 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -4.50 | -4.49 | -4.08 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -12.05 | -11.57 | -10.89 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | -3.37 | -3.26 | -2.98 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -4.10 | -4.09 | -3.94 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 3.23 | 3.26 | 3.45 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -2.21 | -2.21 | -1.88 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -17.08 | -15.64 | -11.56 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 1.27 | 1.33 | 1.62 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -1.72 | -1.64 | -1.25 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | -0.77 | 0.16 | 1.10 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -9.99 | -9.23 | -8.70 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -3.68 | -3.56 | -2.88 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 1.05 | 1.88 | 2.50 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 3.15 | 5.14 | 6.01 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -3.33 | -3.32 | -3.11 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 0.08 | 0.08 | 0.20 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -2.48 | -2.45 | -2.02 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | -0.01 | -0.01 | 0.21 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 7.26 | 8.48 | 8.84 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 6.14 | 6.75 | 7.27 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 4.40 | 4.83 | 4.94 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 8.72 | 9.92 | 11.17 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 2.66 | 2.68 | 2.94 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | 6.53 | 8.01 | 8.49 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 10.74 | 11.12 | 11.69 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 5.41 | 5.79 | 6.55 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | 4.07 | 4.61 | 4.87 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -1.53 | -1.53 | -1.36 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 5.19 | 5.20 | 5.37 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 5.02 | 5.02 | 5.10 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 11.92 | 12.30 | 12.89 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | 5.79 | 6.27 | 6.34 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -0.15 | -0.14 | -0.02 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -0.56 | -0.56 | -0.52 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 10.15 | 10.38 | 11.08 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 2.03 | 2.03 | 2.09 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 12.56 | 13.11 | 14.41 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 13.70 | 14.57 | 15.28 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 16.99 | 17.50 | 18.93 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -6.94 | -5.90 | -5.15 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | 8.53 | 8.87 | 9.18 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 13.51 | 14.14 | 14.76 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 14.99 | 15.84 | 16.42 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 10.56 | 11.15 | 11.19 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -3.83 | -3.42 | -2.53 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | 6.67 | 6.82 | 7.10 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 8.03 | 8.12 | 8.84 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 12.46 | 12.85 | 13.29 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 10.72 | 10.93 | 11.52 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -0.61 | -0.60 | -0.06 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 20.09 | 21.44 | 22.20 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 7.87 | 8.02 | 8.61 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 9.63 | 9.83 | 10.14 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 14.42 | 14.52 | 15.04 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | 3.64 | 3.64 | 3.86 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 3.96 | 4.43 | 6.48 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 7.88 | 8.00 | 8.38 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -7.43 | -6.00 | 0.26 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 8.33 | 8.44 | 8.83 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -2.17 | -2.16 | 0.85 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 22.34 | 22.67 | 23.51 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | 2.86 | 2.86 | 3.30 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 17.79 | 18.28 | 18.68 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 16.29 | 16.38 | 16.91 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 24.90 | 25.85 | 26.59 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 17.88 | 18.20 | 18.48 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 8.79 | 9.00 | 9.73 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 20.53 | 21.00 | 21.39 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 18.00 | 18.25 | 18.82 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | 11.72 | 11.80 | 12.18 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 11.87 | 11.92 | 12.37 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 9.74 | 9.82 | 10.36 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 14.33 | 14.43 | 14.69 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | 7.99 | 7.99 | 8.23 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 20.57 | 21.09 | 21.67 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 24.39 | 24.65 | 25.09 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 21.89 | 22.18 | 22.71 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 10.98 | 11.16 | 11.32 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 16.26 | 16.35 | 16.78 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 27.69 | 27.91 | 28.52 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 16.75 | 16.82 | 17.28 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 15.53 | 15.59 | 15.88 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 24.10 | 24.19 | 24.63 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 27.56 | 27.92 | 28.48 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 20.65 | 21.10 | 21.43 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 11.33 | 11.34 | 11.50 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 7.45 | 7.62 | 9.76 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 7.80 | 7.88 | 8.37 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 34.30 | 34.61 | 35.82 | ||||
92 | n2 | n | -1 | 2 | 228.485 | 13.93 | 13.93 | 14.16 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 21.04 | 21.06 | 21.41 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 22.02 | 22.16 | 23.44 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | 2.83 | 2.83 | 3.51 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 19.75 | 20.03 | 21.12 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 17.82 | 17.86 | 18.05 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 34.10 | 34.31 | 34.92 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 24.17 | 24.51 | 25.05 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 15.79 | 15.83 | 16.08 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 12.26 | 12.33 | 12.44 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 30.19 | 30.38 | 30.80 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 30.46 | 30.63 | 31.05 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 19.04 | 19.28 | 22.08 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 39.44 | 39.65 | 40.28 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 6.20 | 6.20 | 7.18 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 15.20 | 15.20 | 15.54 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 25.16 | 25.56 | 26.91 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 15.07 | 15.25 | 17.42 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 16.26 | 16.26 | 16.72 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 17.84 | 17.98 | 18.89 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 18.13 | 18.13 | 18.30 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 13.63 | 13.63 | 14.10 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 38.20 | 38.32 | 38.75 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 35.20 | 35.46 | 35.70 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 10.36 | 10.36 | 12.31 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 17.30 | 17.35 | 31.55 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 5.28 | 5.29 | 6.50 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 21.06 | 21.06 | 21.19 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 12.95 | 12.95 | 13.02 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 36.12 | 36.35 | 36.61 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 18.14 | 18.34 | 20.90 | ||||
123 | p2 | p | -1 | 2 | 117.593 | 3.84 | 3.84 | 6.72 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 8.78 | 8.78 | 9.05 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 39.67 | 39.74 | 40.13 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 14.87 | 14.88 | 15.26 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 15.82 | 16.15 | 20.89 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 16.58 | 16.76 | 18.32 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 23.37 | 24.17 | 33.06 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 17.77 | 17.77 | 17.86 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -4.30 | -4.30 | -3.79 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 30.95 | 31.10 | 31.85 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 27.89 | 27.99 | 28.13 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 8.53 | 8.53 | 9.54 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 38.43 | 38.58 | 38.73 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 33.40 | 33.66 | 34.19 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 51.45 | 51.76 | 51.94 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 34.90 | 34.95 | 35.26 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | 5.86 | 5.86 | 6.32 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 6.90 | 7.05 | 9.36 | ||||||
MD | 12.13 | 12.40 | 13.26 | |||||||||||
MAD | 13.67 | 13.84 | 14.41 | |||||||||||
RMSD | 17.11 | 17.28 | 17.97 |