Density functional: B1P86
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 | 1.78 | 1.78 | 1.82 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | 1.75 | 1.97 | 2.43 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -1.28 | -1.28 | -0.99 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | 3.05 | 3.52 | 4.13 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 6.07 | 6.18 | 6.54 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -1.55 | -1.55 | -1.38 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 7.55 | 7.58 | 7.83 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | 0.94 | 0.94 | 1.20 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | 4.40 | 5.81 | 7.82 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 7.86 | 7.91 | 8.32 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 6.88 | 6.95 | 7.51 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 13.93 | 14.85 | 15.99 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -3.10 | -2.32 | -1.95 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | 4.31 | 4.41 | 5.11 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 11.14 | 12.03 | 13.01 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 14.51 | 16.70 | 18.09 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -0.14 | -0.13 | 0.14 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 1.32 | 1.32 | 1.46 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | 1.19 | 1.21 | 1.66 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 1.76 | 1.76 | 1.98 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 7.61 | 8.92 | 9.60 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 9.02 | 9.64 | 10.50 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 3.68 | 4.05 | 4.38 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 10.95 | 12.29 | 13.83 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 4.14 | 4.16 | 4.54 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | 7.82 | 9.40 | 10.29 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 11.14 | 11.51 | 12.35 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 6.54 | 6.96 | 7.89 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | 4.15 | 4.66 | 5.20 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -0.16 | -0.16 | 0.03 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 5.39 | 5.39 | 5.63 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 4.66 | 4.66 | 4.77 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 11.07 | 11.48 | 12.31 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -3.21 | -2.78 | -2.62 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -1.32 | -1.32 | -1.13 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -2.40 | -2.40 | -2.34 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 8.00 | 8.25 | 9.05 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 0.81 | 0.81 | 0.89 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 5.94 | 6.59 | 7.98 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 4.99 | 5.95 | 6.86 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 9.06 | 9.70 | 11.17 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -23.93 | -22.96 | -22.45 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -8.31 | -8.01 | -7.62 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 4.25 | 4.92 | 5.70 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 6.59 | 7.42 | 8.29 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 0.40 | 0.92 | 1.20 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -19.36 | -18.90 | -18.47 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -6.38 | -6.22 | -5.97 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 1.95 | 2.03 | 2.81 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 7.47 | 7.87 | 8.61 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 4.09 | 4.31 | 5.07 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -7.53 | -7.53 | -7.22 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 2.71 | 4.22 | 5.20 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 0.09 | 0.24 | 0.86 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | -0.06 | 0.12 | 0.56 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 5.44 | 5.52 | 6.16 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -4.25 | -4.25 | -4.05 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -0.53 | -0.09 | 1.04 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -0.26 | -0.13 | 0.34 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -11.39 | -10.06 | -7.86 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -0.18 | -0.07 | 0.42 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -4.81 | -4.79 | -3.82 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 3.59 | 4.00 | 4.85 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -4.11 | -4.11 | -3.81 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | -1.31 | -0.85 | -0.26 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 5.25 | 5.36 | 5.97 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | -2.56 | -1.58 | -0.70 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | -2.30 | -2.03 | -1.61 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 2.44 | 2.62 | 3.38 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -6.77 | -6.35 | -5.74 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | -0.54 | -0.30 | 0.30 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -3.37 | -3.30 | -2.88 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -1.53 | -1.48 | -0.99 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -0.89 | -0.82 | -0.29 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 0.67 | 0.75 | 1.07 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -7.30 | -7.30 | -7.06 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 0.33 | 0.83 | 1.51 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | -4.46 | -4.22 | -3.67 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -2.91 | -2.63 | -2.03 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -2.76 | -2.61 | -2.31 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 1.13 | 1.23 | 1.79 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 1.25 | 1.51 | 2.16 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 1.17 | 1.23 | 1.83 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | -3.98 | -3.92 | -3.59 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | -4.47 | -4.39 | -3.92 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | -1.64 | -1.31 | -0.73 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | -2.04 | -1.64 | -1.11 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 0.36 | 0.36 | 0.54 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 1.65 | 1.80 | 2.94 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -2.55 | -2.49 | -2.01 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | -6.22 | -5.88 | -4.76 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -6.92 | -6.92 | -6.67 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 2.74 | 2.76 | 3.18 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | -2.93 | -2.81 | -1.87 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -10.77 | -10.77 | -10.34 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | -3.85 | -3.60 | -2.75 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 0.68 | 0.72 | 0.97 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 1.65 | 1.87 | 2.54 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | -1.57 | -1.24 | -0.61 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -3.66 | -3.62 | -3.30 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | -3.69 | -3.63 | -3.46 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | -3.18 | -3.02 | -2.46 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | -3.40 | -3.20 | -2.68 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | -2.42 | -2.22 | -0.57 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 3.13 | 3.34 | 4.10 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -7.17 | -7.17 | -6.55 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -6.30 | -6.30 | -5.98 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | -13.22 | -12.86 | -11.72 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | -1.85 | -1.69 | -0.29 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 3.14 | 3.14 | 3.52 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -11.46 | -11.33 | -10.60 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | -2.66 | -2.66 | -2.46 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | -1.33 | -1.33 | -0.97 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | -1.83 | -1.73 | -1.23 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | -2.29 | -2.07 | -1.68 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 0.55 | 0.55 | 1.44 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -4.54 | -4.50 | 1.09 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -1.94 | -1.93 | -1.25 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 0.52 | 0.52 | 0.67 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | -5.76 | -5.75 | -5.67 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | -3.28 | -3.02 | -2.67 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | -8.70 | -8.52 | -7.14 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -6.84 | -6.83 | -5.72 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | -3.06 | -3.06 | -2.82 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | -0.18 | -0.13 | 0.33 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | -0.17 | -0.17 | 0.15 | ||||
127 | s3 | s | -1 | 3 | 168.364 | -6.56 | -6.27 | -4.01 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -4.88 | -4.73 | -3.64 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | -10.15 | -9.47 | -5.13 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | -0.61 | -0.60 | -0.49 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -30.70 | -30.70 | -30.28 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | -2.61 | -2.47 | -1.82 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | -5.28 | -5.20 | -4.98 | ||||
134 | b2 | b | -1 | 2 | 67.459 | -4.63 | -4.62 | -4.03 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | -4.82 | -4.68 | -4.45 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | -2.70 | -2.46 | -1.97 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | -7.36 | -7.04 | -6.75 | ||||
138 | o3 | o | -1 | 3 | 147.428 | -13.86 | -13.82 | -13.45 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -19.77 | -19.77 | -19.39 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 2.62 | 2.76 | 3.97 | ||||||
MD | -0.94 | -0.67 | 0.00 | |||||||||||
MAD | 4.79 | 4.85 | 4.81 | |||||||||||
RMSD | 6.69 | 6.77 | 6.79 |