Density functional: rPW86PBE
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 | -4.72 | -4.72 | -4.66 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -10.83 | -10.66 | -10.15 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -4.49 | -4.49 | -4.20 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -14.63 | -14.27 | -13.52 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | -4.21 | -4.13 | -3.70 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -4.00 | -4.00 | -3.82 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 0.47 | 0.49 | 0.78 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -2.43 | -2.43 | -2.16 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -23.85 | -22.73 | -20.64 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | -1.90 | -1.86 | -1.38 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -6.84 | -6.78 | -6.12 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | -8.43 | -7.71 | -6.26 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -14.94 | -14.34 | -13.77 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -6.77 | -6.69 | -5.93 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -10.13 | -9.43 | -8.09 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -14.27 | -12.54 | -10.51 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -4.21 | -4.20 | -3.90 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 0.53 | 0.53 | 0.68 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -6.87 | -6.85 | -6.37 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | -1.87 | -1.87 | -1.64 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | -7.39 | -6.36 | -5.24 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -2.28 | -1.79 | -0.64 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | -3.97 | -3.67 | -3.18 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -5.90 | -4.84 | -2.90 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 0.03 | 0.05 | 0.49 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -9.76 | -8.51 | -7.12 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 4.79 | 5.08 | 6.12 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | -2.84 | -2.51 | -1.39 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -5.93 | -5.53 | -4.77 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -4.64 | -4.64 | -4.44 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 5.40 | 5.40 | 5.67 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 6.24 | 6.24 | 6.36 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 4.90 | 5.22 | 6.25 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -2.54 | -2.21 | -1.91 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -4.83 | -4.82 | -4.61 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -4.29 | -4.29 | -4.22 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 3.21 | 3.41 | 4.33 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 0.75 | 0.75 | 0.84 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 0.66 | 1.17 | 2.75 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 0.26 | 1.02 | 2.25 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 4.88 | 5.40 | 7.04 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -21.49 | -20.73 | -20.02 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -3.76 | -3.52 | -3.04 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 1.13 | 1.66 | 2.66 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | -0.68 | -0.02 | 1.15 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | -2.14 | -1.73 | -1.26 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -12.16 | -11.81 | -11.31 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | 3.76 | 3.88 | 4.18 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 2.88 | 2.94 | 3.79 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 6.76 | 7.06 | 8.02 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 5.47 | 5.64 | 6.54 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -2.88 | -2.87 | -2.58 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 0.49 | 1.68 | 3.09 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 2.33 | 2.45 | 3.14 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 2.65 | 2.78 | 3.31 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 11.35 | 11.41 | 12.13 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -0.24 | -0.24 | -0.04 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -0.51 | -0.17 | 0.88 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 0.54 | 0.64 | 1.19 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -18.18 | -17.14 | -15.21 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 1.05 | 1.14 | 1.71 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -5.20 | -5.19 | -4.35 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 10.90 | 11.23 | 12.21 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | 0.05 | 0.05 | 0.35 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 4.52 | 4.88 | 5.64 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 12.26 | 12.35 | 13.03 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 9.79 | 10.57 | 11.72 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 6.23 | 6.45 | 6.97 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 3.23 | 3.37 | 4.21 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -2.66 | -2.34 | -1.56 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 7.83 | 8.02 | 8.70 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | 9.66 | 9.71 | 10.17 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 9.10 | 9.14 | 9.67 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 5.13 | 5.18 | 5.75 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 8.52 | 8.58 | 8.95 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | 3.50 | 3.50 | 3.75 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 8.46 | 8.86 | 9.71 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 7.62 | 7.81 | 8.46 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 13.67 | 13.89 | 14.60 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 2.56 | 2.68 | 3.06 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 13.92 | 14.00 | 14.65 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 19.02 | 19.22 | 19.97 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 14.48 | 14.53 | 15.21 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 4.65 | 4.69 | 5.07 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 13.58 | 13.64 | 14.15 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 13.08 | 13.35 | 14.01 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 7.33 | 7.64 | 8.34 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 6.68 | 6.68 | 6.87 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 0.22 | 0.34 | 1.44 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 0.80 | 0.85 | 1.36 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 29.37 | 29.64 | 30.82 | ||||
92 | n2 | n | -1 | 2 | 228.485 | 14.99 | 14.99 | 15.25 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 20.38 | 20.39 | 20.86 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 11.53 | 11.62 | 12.55 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | 0.07 | 0.07 | 0.48 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 13.60 | 13.79 | 14.68 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 10.82 | 10.85 | 11.14 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 24.90 | 25.08 | 25.83 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 15.55 | 15.81 | 16.55 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 11.70 | 11.73 | 12.10 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 5.55 | 5.60 | 5.82 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 19.82 | 19.95 | 20.61 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 20.38 | 20.54 | 21.15 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 8.52 | 8.68 | 10.21 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 35.36 | 35.53 | 36.39 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 1.64 | 1.64 | 2.23 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 14.26 | 14.26 | 14.59 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 6.53 | 6.81 | 8.04 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 5.21 | 5.33 | 6.68 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 16.69 | 16.69 | 17.06 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 6.01 | 6.11 | 6.86 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 15.54 | 15.54 | 15.74 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 8.04 | 8.04 | 8.40 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 32.02 | 32.10 | 32.65 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 23.49 | 23.66 | 24.16 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 4.55 | 4.55 | 5.36 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 1.75 | 1.79 | 6.76 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -0.39 | -0.38 | 0.26 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 14.16 | 14.16 | 14.32 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 7.81 | 7.81 | 7.91 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 24.85 | 25.05 | 25.50 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 6.42 | 6.56 | 7.88 | ||||
123 | p2 | p | -1 | 2 | 117.593 | 1.18 | 1.19 | 2.18 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 3.35 | 3.35 | 3.60 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 30.33 | 30.37 | 30.87 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 9.83 | 9.83 | 10.15 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 4.13 | 4.35 | 6.40 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 7.33 | 7.45 | 8.51 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 6.21 | 6.75 | 10.65 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 12.93 | 12.93 | 13.06 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -7.33 | -7.33 | -6.91 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 18.43 | 18.53 | 19.22 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 18.09 | 18.16 | 18.42 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 5.27 | 5.27 | 5.83 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 28.82 | 28.92 | 29.21 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 24.30 | 24.49 | 25.03 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 37.44 | 37.69 | 38.10 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 23.17 | 23.21 | 23.62 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | 5.56 | 5.56 | 5.93 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 6.25 | 6.36 | 7.48 | ||||||
MD | 4.89 | 5.10 | 5.84 | |||||||||||
MAD | 8.85 | 8.85 | 9.17 | |||||||||||
RMSD | 11.89 | 11.88 | 12.15 |