Density functional: PW91
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(BJ) | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | h2 | h | -1 | 2 | 109.493 | -4.29 | -4.26 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -7.81 | -7.48 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -3.78 | -3.65 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -9.11 | -8.55 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | -1.34 | -1.08 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -3.41 | -3.32 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 4.47 | 4.63 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -1.53 | -1.41 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -12.08 | -10.46 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 3.12 | 3.39 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 0.94 | 1.33 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 3.84 | 5.00 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -6.37 | -5.78 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -1.60 | -1.18 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 5.64 | 6.75 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 9.69 | 11.80 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -2.07 | -1.91 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 0.61 | 0.69 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -1.12 | -0.88 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 0.65 | 0.76 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 12.41 | 13.58 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 10.08 | 10.98 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 7.60 | 8.03 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 13.94 | 15.59 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 4.59 | 4.85 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | 12.35 | 13.81 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 13.83 | 14.55 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 8.71 | 9.48 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | 7.95 | 8.58 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -0.85 | -0.75 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 6.26 | 6.41 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 5.41 | 5.47 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 15.11 | 15.84 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | 9.36 | 9.68 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | 1.67 | 1.79 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | 0.60 | 0.64 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 12.66 | 13.24 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 2.83 | 2.88 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 16.39 | 17.52 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 18.05 | 19.12 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 20.88 | 22.04 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -1.01 | -0.29 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | 12.89 | 13.25 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 17.36 | 18.17 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 19.31 | 20.28 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 14.36 | 14.83 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | 0.19 | 0.60 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | 9.25 | 9.46 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 10.00 | 10.46 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 15.61 | 16.30 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 13.26 | 13.82 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | 0.66 | 0.79 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 25.65 | 27.06 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 9.81 | 10.22 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 12.03 | 12.38 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 16.16 | 16.56 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | 5.09 | 5.19 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 5.84 | 6.49 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 10.42 | 10.76 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -4.23 | -2.87 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 10.86 | 11.21 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -1.08 | -0.75 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 25.25 | 25.93 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | 4.22 | 4.36 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 21.41 | 22.00 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 18.08 | 18.48 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 28.98 | 29.99 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 20.79 | 21.18 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 10.79 | 11.29 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 25.54 | 26.12 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 20.36 | 20.81 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | 12.85 | 13.11 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 13.16 | 13.45 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 10.90 | 11.20 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 15.99 | 16.21 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | 9.16 | 9.28 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 23.39 | 24.03 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 27.84 | 28.27 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 24.09 | 24.57 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 13.78 | 14.06 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 17.77 | 18.15 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 29.79 | 30.29 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 18.25 | 18.64 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 17.99 | 18.21 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 26.02 | 26.31 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 30.35 | 30.83 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 24.08 | 24.61 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 12.52 | 12.62 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 8.82 | 9.36 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 9.65 | 9.92 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 35.71 | 36.46 | ||||
92 | n2 | n | -1 | 2 | 228.485 | 13.93 | 14.06 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 21.77 | 22.02 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 23.74 | 24.22 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | 4.51 | 4.69 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 20.69 | 21.21 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 19.70 | 19.86 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 35.78 | 36.26 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 26.35 | 26.87 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 17.00 | 17.20 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 14.23 | 14.37 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 32.39 | 32.80 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 32.63 | 33.04 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 20.50 | 21.25 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 40.30 | 40.84 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 6.94 | 7.20 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 15.45 | 15.61 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 28.67 | 29.40 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 16.36 | 17.02 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 17.09 | 17.27 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 20.29 | 20.70 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 18.59 | 18.70 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 14.90 | 15.07 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 38.67 | 38.99 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 37.81 | 38.16 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 11.07 | 11.41 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 18.03 | 20.06 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 6.05 | 6.33 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 22.06 | 22.15 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 14.04 | 14.09 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 38.58 | 38.93 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 19.98 | 20.63 | ||||
123 | p2 | p | -1 | 2 | 117.593 | 4.66 | 5.07 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 9.87 | 9.98 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 40.75 | 41.02 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 15.80 | 15.96 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 17.17 | 18.14 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 18.39 | 18.94 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 25.45 | 27.38 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 18.83 | 18.89 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -4.07 | -3.87 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 32.63 | 33.01 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 29.93 | 30.10 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 8.95 | 9.19 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 39.74 | 39.94 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 34.73 | 35.09 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 53.74 | 54.09 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 36.44 | 36.67 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | 6.48 | 6.66 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 7.13 | 7.66 | ||||||
MD | 14.28 | 14.76 | |||||||||||
MAD | 15.22 | 15.59 | |||||||||||
RMSD | 18.68 | 19.07 |