Density functional: PBE1KCIS
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 | -1.91 | -1.91 | -1.87 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -5.59 | -5.38 | -4.42 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -2.86 | -2.86 | -2.29 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -5.86 | -5.24 | -4.28 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 2.70 | 2.85 | 3.24 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -2.33 | -2.33 | -2.11 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 5.55 | 5.59 | 5.86 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -1.09 | -1.09 | -0.65 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -7.57 | -5.80 | -0.59 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 6.48 | 6.55 | 6.97 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 6.35 | 6.45 | 7.00 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 10.78 | 11.95 | 13.32 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -8.55 | -7.59 | -6.80 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | 0.93 | 1.08 | 2.03 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 12.65 | 13.71 | 14.66 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 18.29 | 20.77 | 22.14 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | 0.31 | 0.32 | 0.62 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 0.74 | 0.74 | 0.90 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | 1.52 | 1.55 | 2.15 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 1.78 | 1.78 | 2.08 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 11.94 | 13.49 | 14.12 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 12.84 | 13.60 | 14.40 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 5.55 | 6.09 | 6.30 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 17.57 | 19.05 | 20.86 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 6.76 | 6.78 | 7.15 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | 14.02 | 15.88 | 16.69 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 14.16 | 14.64 | 15.48 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 10.79 | 11.28 | 12.36 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | 7.99 | 8.68 | 9.10 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | 0.52 | 0.53 | 0.77 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 6.57 | 6.57 | 6.81 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 4.30 | 4.30 | 4.41 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 15.21 | 15.70 | 16.56 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | 1.21 | 1.83 | 1.97 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | 1.98 | 1.99 | 2.17 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -0.63 | -0.63 | -0.57 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 12.22 | 12.51 | 13.51 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 2.58 | 2.58 | 2.66 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 15.81 | 16.49 | 18.28 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 14.13 | 15.24 | 16.28 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 19.01 | 19.63 | 21.60 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -17.94 | -16.61 | -15.53 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -0.06 | 0.37 | 0.84 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 11.67 | 12.47 | 13.39 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 15.13 | 16.22 | 17.10 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 5.12 | 5.87 | 6.00 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -13.23 | -12.71 | -11.51 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -0.24 | -0.05 | 0.35 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 8.32 | 8.45 | 9.44 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 14.00 | 14.51 | 15.17 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 10.53 | 10.81 | 11.65 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -4.29 | -4.29 | -3.56 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 16.76 | 18.46 | 19.62 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 7.63 | 7.81 | 8.63 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 6.48 | 6.73 | 7.19 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 11.38 | 11.50 | 12.24 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | 0.10 | 0.10 | 0.40 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 3.07 | 3.67 | 6.23 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 5.58 | 5.73 | 6.26 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -8.28 | -6.45 | 1.16 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 5.75 | 5.90 | 6.45 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -2.77 | -2.75 | 1.11 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 16.29 | 16.71 | 17.88 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -2.35 | -2.34 | -1.74 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 10.41 | 11.04 | 11.64 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 12.30 | 12.42 | 13.16 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 13.81 | 15.02 | 16.10 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 7.67 | 8.07 | 8.50 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 7.10 | 7.36 | 8.38 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 4.21 | 4.81 | 5.40 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 10.56 | 10.86 | 11.67 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | 5.99 | 6.08 | 6.62 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 7.31 | 7.38 | 8.01 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 6.53 | 6.63 | 7.38 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 7.77 | 7.89 | 8.27 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | 1.35 | 1.35 | 1.68 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 12.89 | 13.55 | 14.40 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 8.68 | 9.02 | 9.65 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 11.82 | 12.18 | 12.93 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 4.69 | 4.91 | 5.16 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 10.18 | 10.29 | 10.91 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 16.37 | 16.64 | 17.50 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 10.33 | 10.42 | 11.06 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 3.41 | 3.48 | 3.89 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 10.56 | 10.68 | 11.30 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 12.95 | 13.39 | 14.19 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 8.58 | 9.15 | 9.66 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 3.99 | 4.00 | 4.22 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 5.67 | 5.89 | 8.71 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 2.63 | 2.72 | 3.40 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 16.07 | 16.46 | 18.08 | ||||
92 | n2 | n | -1 | 2 | 228.485 | 4.29 | 4.29 | 4.61 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 12.08 | 12.11 | 12.60 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 10.42 | 10.60 | 12.30 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -5.22 | -5.22 | -4.30 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 9.31 | 9.67 | 11.12 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 8.13 | 8.19 | 8.45 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 17.82 | 18.08 | 18.93 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 12.40 | 12.83 | 13.58 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 5.92 | 5.97 | 6.33 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 2.24 | 2.33 | 2.49 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 11.90 | 12.13 | 12.73 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 11.77 | 11.98 | 12.59 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 9.54 | 9.85 | 13.33 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 20.81 | 21.08 | 21.96 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 0.48 | 0.48 | 1.80 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 3.75 | 3.75 | 4.21 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 3.95 | 4.47 | 6.33 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 6.36 | 6.59 | 9.39 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 9.22 | 9.22 | 9.85 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 1.05 | 1.23 | 2.47 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 6.83 | 6.83 | 7.07 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 4.63 | 4.64 | 5.28 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 16.41 | 16.56 | 17.16 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 11.23 | 11.56 | 11.92 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 5.73 | 5.73 | 8.29 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 10.70 | 10.77 | 29.06 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 1.19 | 1.21 | 2.82 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 8.97 | 8.97 | 9.15 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | -1.21 | -1.21 | -1.12 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 10.74 | 11.03 | 11.41 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 3.31 | 3.58 | 6.93 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -1.66 | -1.65 | 2.10 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 0.51 | 0.51 | 0.87 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 16.34 | 16.42 | 16.97 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 5.27 | 5.27 | 5.80 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 4.42 | 4.85 | 10.80 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 2.61 | 2.84 | 4.83 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 4.68 | 5.70 | 16.59 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 4.60 | 4.61 | 4.74 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -18.34 | -18.34 | -17.66 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 9.84 | 10.04 | 11.06 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 3.84 | 3.96 | 4.17 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 2.12 | 2.12 | 3.48 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 8.16 | 8.36 | 8.58 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 8.53 | 8.87 | 9.57 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 9.07 | 9.46 | 9.74 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 2.91 | 2.98 | 3.41 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -8.46 | -8.46 | -7.83 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 4.64 | 4.85 | 7.77 | ||||||
MD | 6.02 | 6.36 | 7.52 | |||||||||||
MAD | 7.74 | 7.98 | 8.76 | |||||||||||
RMSD | 9.27 | 9.58 | 10.55 |