Density functional: MPW2PLYP
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 | -0.88 | -0.88 | -0.85 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -0.60 | -0.51 | -0.29 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -1.25 | -1.25 | -1.11 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -1.18 | -0.92 | -0.69 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 2.59 | 2.65 | 2.81 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -1.72 | -1.72 | -1.64 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 0.27 | 0.29 | 0.40 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -0.19 | -0.19 | -0.06 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -3.30 | -2.52 | -1.79 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 0.65 | 0.68 | 0.87 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -0.79 | -0.75 | -0.48 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 2.13 | 2.63 | 3.10 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -2.27 | -1.86 | -1.74 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -0.12 | -0.06 | 0.25 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -1.63 | -1.18 | -0.74 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -3.09 | -2.01 | -1.40 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -2.38 | -2.38 | -2.25 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | -0.44 | -0.44 | -0.37 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -2.47 | -2.46 | -2.26 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | -0.51 | -0.51 | -0.41 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | -2.58 | -1.92 | -1.63 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -0.28 | 0.04 | 0.43 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | -1.55 | -1.32 | -1.21 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -2.32 | -1.67 | -0.98 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 0.09 | 0.10 | 0.28 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -3.88 | -3.08 | -2.71 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 1.57 | 1.77 | 2.15 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | -1.43 | -1.22 | -0.79 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -2.74 | -2.45 | -2.23 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -2.08 | -2.08 | -1.99 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 1.62 | 1.62 | 1.74 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 1.88 | 1.88 | 1.93 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 1.76 | 1.96 | 2.35 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -0.03 | 0.23 | 0.25 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -2.99 | -2.99 | -2.90 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -2.64 | -2.64 | -2.61 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | -0.53 | -0.40 | -0.03 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -0.73 | -0.73 | -0.69 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | -1.55 | -1.25 | -0.61 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | -2.42 | -1.95 | -1.54 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | -0.87 | -0.59 | 0.10 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -9.74 | -9.17 | -9.06 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -1.96 | -1.78 | -1.64 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | -2.13 | -1.79 | -1.45 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | -3.58 | -3.12 | -2.77 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | -2.70 | -2.38 | -2.31 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -6.56 | -6.34 | -6.17 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | 1.15 | 1.23 | 1.34 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | -1.77 | -1.72 | -1.37 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 0.96 | 1.18 | 1.51 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | -0.30 | -0.18 | 0.17 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -2.22 | -2.22 | -2.08 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -4.44 | -3.70 | -3.27 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -1.47 | -1.39 | -1.11 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | -2.00 | -1.90 | -1.71 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 0.91 | 0.96 | 1.26 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -1.15 | -1.15 | -1.06 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 0.92 | 1.17 | 1.59 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -3.00 | -2.94 | -2.72 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -8.46 | -7.69 | -6.99 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -2.99 | -2.93 | -2.70 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -2.98 | -2.98 | -2.56 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | -0.42 | -0.23 | 0.17 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -0.74 | -0.74 | -0.61 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | -3.25 | -2.98 | -2.75 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 1.53 | 1.58 | 1.87 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | -3.93 | -3.42 | -3.07 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | -2.55 | -2.38 | -2.22 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | -1.50 | -1.39 | -1.07 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -6.56 | -6.31 | -6.08 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | -1.80 | -1.66 | -1.41 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -0.40 | -0.36 | -0.17 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -0.12 | -0.09 | 0.14 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -3.33 | -3.29 | -3.06 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | -0.20 | -0.14 | -0.01 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -2.94 | -2.94 | -2.83 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | -4.42 | -4.14 | -3.87 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | -3.82 | -3.68 | -3.45 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -1.36 | -1.20 | -0.94 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -5.04 | -4.95 | -4.83 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | -0.42 | -0.37 | -0.11 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 1.27 | 1.39 | 1.69 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | -0.46 | -0.42 | -0.14 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | -3.39 | -3.36 | -3.21 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | -1.70 | -1.65 | -1.44 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | -2.45 | -2.26 | -2.02 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | -5.84 | -5.60 | -5.40 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | -0.12 | -0.12 | -0.04 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | -2.68 | -2.59 | -2.11 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -4.22 | -4.18 | -3.97 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 1.38 | 1.55 | 2.05 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -0.31 | -0.31 | -0.20 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 2.16 | 2.17 | 2.37 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | -1.46 | -1.38 | -0.99 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -2.86 | -2.86 | -2.67 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | -1.49 | -1.34 | -1.00 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | -2.46 | -2.44 | -2.33 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 1.30 | 1.41 | 1.72 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | -2.00 | -1.82 | -1.56 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -3.16 | -3.14 | -2.99 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | -4.74 | -4.70 | -4.62 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | -3.52 | -3.42 | -3.18 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | -3.64 | -3.55 | -3.30 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | -2.05 | -1.92 | -1.25 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 4.42 | 4.53 | 4.87 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -4.32 | -4.32 | -4.04 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -2.82 | -2.82 | -2.68 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | -9.49 | -9.28 | -8.81 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | -5.16 | -5.06 | -4.47 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 2.63 | 2.63 | 2.80 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -6.59 | -6.52 | -6.20 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | -0.29 | -0.29 | -0.20 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | -0.73 | -0.73 | -0.57 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 1.84 | 1.90 | 2.12 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | -6.32 | -6.18 | -6.03 | ||||
116 | s2 | s | -1 | 2 | 104.251 | -1.37 | -1.37 | -0.98 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -5.49 | -5.46 | -3.05 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -3.77 | -3.77 | -3.47 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | -0.29 | -0.29 | -0.22 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | -5.58 | -5.58 | -5.53 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | -9.39 | -9.27 | -9.11 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | -6.57 | -6.46 | -5.88 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -1.81 | -1.80 | -1.32 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | -3.29 | -3.29 | -3.18 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 0.41 | 0.44 | 0.65 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | -2.63 | -2.62 | -2.48 | ||||
127 | s3 | s | -1 | 3 | 168.364 | -7.03 | -6.85 | -5.94 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -5.61 | -5.52 | -5.06 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | -9.39 | -8.96 | -7.25 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | -2.34 | -2.34 | -2.28 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -17.13 | -17.13 | -16.94 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | -3.98 | -3.90 | -3.62 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | -6.43 | -6.38 | -6.29 | ||||
134 | b2 | b | -1 | 2 | 67.459 | -7.34 | -7.34 | -7.08 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | -12.03 | -11.95 | -11.86 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | -7.89 | -7.75 | -7.56 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | -8.91 | -8.74 | -8.62 | ||||
138 | o3 | o | -1 | 3 | 147.428 | -8.31 | -8.28 | -8.11 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -6.40 | -6.40 | -6.23 | ||||
140 | be2 | be | -1 | 2 | 2.669 | -0.20 | -0.11 | 0.39 | ||||||
MD | -2.47 | -2.32 | -2.04 | |||||||||||
MAD | 2.95 | 2.84 | 2.66 | |||||||||||
RMSD | 4.01 | 3.90 | 3.71 |