Density functional: mPWLYP
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 | -0.16 | -0.16 | -0.10 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -3.84 | -3.66 | -3.14 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -1.27 | -1.27 | -0.97 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -5.13 | -4.70 | -3.97 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 1.00 | 1.10 | 1.53 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -1.52 | -1.51 | -1.33 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 0.51 | 0.53 | 0.82 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | 0.76 | 0.76 | 1.04 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -11.38 | -10.08 | -7.98 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 1.17 | 1.22 | 1.70 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -0.80 | -0.74 | -0.06 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | -1.59 | -0.75 | 0.67 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -4.94 | -4.24 | -3.71 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | 1.97 | 2.07 | 2.85 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -2.98 | -2.19 | -0.88 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -6.03 | -4.07 | -2.10 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -0.25 | -0.24 | 0.07 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 1.89 | 1.89 | 2.05 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -1.90 | -1.88 | -1.39 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 0.65 | 0.65 | 0.88 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 0.35 | 1.52 | 2.57 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 5.17 | 5.72 | 6.86 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 2.48 | 2.83 | 3.29 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -0.68 | 0.52 | 2.45 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 6.02 | 6.04 | 6.50 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -0.73 | 0.69 | 2.01 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 9.50 | 9.84 | 10.88 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 1.40 | 1.78 | 2.90 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | 1.85 | 2.31 | 3.05 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -2.41 | -2.41 | -2.20 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 8.32 | 8.33 | 8.61 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 6.99 | 6.99 | 7.11 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 10.05 | 10.41 | 11.44 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | 3.78 | 4.18 | 4.43 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | 1.11 | 1.11 | 1.33 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -0.00 | -0.00 | 0.07 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 4.74 | 4.97 | 5.90 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 3.17 | 3.17 | 3.27 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 2.48 | 3.05 | 4.66 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 5.59 | 6.45 | 7.65 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 6.93 | 7.49 | 9.19 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -9.92 | -9.03 | -8.37 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | 3.02 | 3.30 | 3.77 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 5.68 | 6.29 | 7.27 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 3.16 | 3.93 | 5.06 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 4.82 | 5.30 | 5.72 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -4.44 | -4.05 | -3.55 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | 7.95 | 8.09 | 8.39 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 4.85 | 4.93 | 5.79 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 14.19 | 14.54 | 15.49 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 9.56 | 9.76 | 10.66 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | 0.58 | 0.58 | 0.89 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 7.21 | 8.57 | 9.93 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 3.26 | 3.40 | 4.10 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 6.74 | 6.90 | 7.43 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 12.99 | 13.07 | 13.80 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | 2.62 | 2.62 | 2.83 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -1.59 | -1.18 | -0.10 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 5.81 | 5.92 | 6.48 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -19.17 | -17.95 | -15.97 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 6.41 | 6.50 | 7.08 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -4.58 | -4.56 | -3.67 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 12.36 | 12.73 | 13.73 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | 3.81 | 3.81 | 4.12 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 10.15 | 10.58 | 11.32 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 14.31 | 14.41 | 15.11 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 13.24 | 14.13 | 15.26 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 10.43 | 10.69 | 11.20 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 7.02 | 7.19 | 8.04 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 4.98 | 5.38 | 6.13 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 8.53 | 8.75 | 9.43 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | 10.14 | 10.20 | 10.68 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 10.41 | 10.46 | 11.00 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 3.02 | 3.09 | 3.67 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 10.64 | 10.72 | 11.08 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | 4.63 | 4.63 | 4.90 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 9.26 | 9.72 | 10.55 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 11.72 | 11.94 | 12.59 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 15.15 | 15.40 | 16.11 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 10.15 | 10.29 | 10.67 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 17.24 | 17.33 | 17.99 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 19.93 | 20.15 | 20.91 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 17.86 | 17.92 | 18.62 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 8.95 | 9.00 | 9.39 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 14.10 | 14.18 | 14.70 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 13.57 | 13.88 | 14.55 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 11.71 | 12.07 | 12.75 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 8.44 | 8.44 | 8.63 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 2.50 | 2.64 | 3.78 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 4.77 | 4.83 | 5.35 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 25.15 | 25.46 | 26.68 | ||||
92 | n2 | n | -1 | 2 | 228.485 | 14.04 | 14.04 | 14.31 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 21.49 | 21.50 | 21.98 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 11.47 | 11.59 | 12.55 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | 4.64 | 4.64 | 5.07 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 10.74 | 10.97 | 11.87 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 15.49 | 15.52 | 15.82 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 25.24 | 25.45 | 26.21 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 17.68 | 17.98 | 18.72 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 14.64 | 14.68 | 15.05 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 11.38 | 11.43 | 11.65 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 24.08 | 24.24 | 24.90 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 24.63 | 24.80 | 25.42 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 7.56 | 7.76 | 9.36 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 34.89 | 35.08 | 35.96 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 1.74 | 1.74 | 2.36 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 12.35 | 12.35 | 12.69 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 10.08 | 10.41 | 11.65 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 3.21 | 3.36 | 4.76 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 14.58 | 14.58 | 14.97 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 9.92 | 10.03 | 10.81 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 16.00 | 16.01 | 16.22 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 10.38 | 10.38 | 10.75 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 30.54 | 30.64 | 31.20 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 29.64 | 29.85 | 30.33 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 4.79 | 4.79 | 5.64 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -1.52 | -1.48 | 3.76 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -0.35 | -0.34 | 0.33 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 16.54 | 16.54 | 16.71 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 11.58 | 11.58 | 11.68 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 30.83 | 31.06 | 31.51 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 8.41 | 8.58 | 9.95 | ||||
123 | p2 | p | -1 | 2 | 117.593 | 5.87 | 5.87 | 6.92 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 5.86 | 5.87 | 6.12 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 30.88 | 30.93 | 31.44 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 10.99 | 10.99 | 11.33 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 4.46 | 4.73 | 6.87 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 9.44 | 9.59 | 10.68 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 5.56 | 6.20 | 10.28 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 15.79 | 15.80 | 15.92 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -9.89 | -9.89 | -9.45 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 19.50 | 19.62 | 20.33 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 23.69 | 23.77 | 24.03 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 0.74 | 0.74 | 1.33 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 32.36 | 32.49 | 32.77 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 26.83 | 27.05 | 27.59 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 43.65 | 43.93 | 44.33 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 26.55 | 26.60 | 27.02 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | 5.42 | 5.42 | 5.81 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 4.12 | 4.25 | 5.42 | ||||||
MD | 8.03 | 8.27 | 9.02 | |||||||||||
MAD | 9.42 | 9.51 | 10.01 | |||||||||||
RMSD | 12.65 | 12.74 | 13.16 |