Density functional: PW91P86
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) | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | h2 | h | -1 | 2 | 109.493 | 1.54 | 1.54 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | 1.59 | 1.70 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -0.48 | -0.48 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | 3.94 | 4.24 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 7.81 | 7.88 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -0.24 | -0.23 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 10.31 | 10.33 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | 2.01 | 2.01 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | 7.77 | 8.64 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 12.58 | 12.61 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 13.55 | 13.60 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 22.69 | 23.26 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | 4.97 | 5.44 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | 8.74 | 8.81 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 25.21 | 25.72 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 36.45 | 37.66 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | 4.46 | 4.47 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 3.94 | 3.94 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | 5.43 | 5.44 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 4.01 | 4.01 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 30.43 | 31.18 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 27.51 | 27.89 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 18.51 | 18.78 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 34.33 | 35.06 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 15.03 | 15.04 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | 33.81 | 34.72 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 28.03 | 28.27 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 22.03 | 22.27 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | 22.23 | 22.56 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | 2.40 | 2.40 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 13.36 | 13.36 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 9.03 | 9.03 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 29.51 | 29.75 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | 15.22 | 15.52 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | 8.88 | 8.88 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | 4.38 | 4.38 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 22.78 | 22.92 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 6.49 | 6.49 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 30.16 | 30.49 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 32.63 | 33.17 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 34.74 | 35.04 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | 5.42 | 6.07 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | 17.01 | 17.22 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 29.02 | 29.40 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 33.71 | 34.25 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 23.72 | 24.09 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | 3.87 | 4.12 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | 11.42 | 11.52 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 17.23 | 17.29 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 30.91 | 31.16 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 24.15 | 24.29 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | 2.33 | 2.33 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 42.11 | 42.93 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 16.69 | 16.78 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 19.50 | 19.62 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 23.82 | 23.88 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | 6.66 | 6.66 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 6.67 | 6.96 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 18.57 | 18.65 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -2.97 | -2.08 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 19.06 | 19.13 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -0.33 | -0.31 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 33.22 | 33.43 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | 6.23 | 6.23 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 30.71 | 31.02 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 25.90 | 25.96 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 38.52 | 39.11 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 26.65 | 26.84 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 18.81 | 18.94 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 31.93 | 32.23 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 25.33 | 25.48 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | 17.09 | 17.13 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 17.72 | 17.76 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 14.25 | 14.30 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 20.41 | 20.47 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | 10.35 | 10.35 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 31.49 | 31.81 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 31.98 | 32.15 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 29.79 | 29.96 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 22.67 | 22.78 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 26.23 | 26.29 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 35.24 | 35.38 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 26.75 | 26.80 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 21.26 | 21.30 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 28.00 | 28.05 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 33.40 | 33.61 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 33.09 | 33.36 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 14.20 | 14.20 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 12.70 | 12.81 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 14.51 | 14.56 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 38.33 | 38.52 | ||||
92 | n2 | n | -1 | 2 | 228.485 | 15.46 | 15.46 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 26.93 | 26.94 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 25.20 | 25.29 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | 6.64 | 6.64 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 22.17 | 22.35 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 25.03 | 25.06 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 41.17 | 41.30 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 32.36 | 32.58 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 22.03 | 22.06 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 19.65 | 19.69 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 39.31 | 39.42 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 39.48 | 39.58 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 21.44 | 21.58 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 46.44 | 46.57 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 7.63 | 7.63 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 16.50 | 16.50 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 32.54 | 32.79 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 17.86 | 17.97 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 17.90 | 17.90 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 23.14 | 23.23 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 20.27 | 20.27 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 16.37 | 16.37 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 41.23 | 41.30 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 44.97 | 45.13 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 11.73 | 11.73 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 19.51 | 19.54 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 6.70 | 6.70 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 23.77 | 23.77 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 15.96 | 15.96 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 45.61 | 45.75 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 21.93 | 22.05 | ||||
123 | p2 | p | -1 | 2 | 117.593 | 6.39 | 6.39 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 11.30 | 11.31 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 43.67 | 43.71 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 17.18 | 17.18 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 18.28 | 18.49 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 21.12 | 21.23 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 27.53 | 28.03 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 20.77 | 20.77 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -3.56 | -3.56 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 35.41 | 35.51 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 33.72 | 33.78 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 8.86 | 8.86 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 43.12 | 43.22 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 37.63 | 37.80 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 59.14 | 59.33 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 39.85 | 39.89 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | 7.70 | 7.70 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 7.04 | 7.14 | ||||||
MD | 20.61 | 20.77 | |||||||||||
MAD | 20.72 | 20.87 | |||||||||||
RMSD | 24.14 | 24.32 |