Density functional: mPWPW91
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 | -3.86 | -3.86 | -3.78 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -8.81 | -8.56 | -7.51 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -4.19 | -4.19 | -3.59 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -10.78 | -10.10 | -8.78 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | -2.95 | -2.79 | -2.11 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -3.89 | -3.89 | -3.58 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 3.22 | 3.26 | 3.72 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -1.90 | -1.90 | -1.37 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -15.90 | -13.86 | -9.60 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 1.03 | 1.11 | 1.85 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -1.96 | -1.85 | -0.85 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | -1.70 | -0.37 | 1.92 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -9.71 | -8.63 | -7.55 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -3.24 | -3.07 | -1.74 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -0.71 | 0.48 | 2.49 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -0.33 | 2.54 | 5.60 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -3.43 | -3.41 | -2.93 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 0.01 | 0.01 | 0.27 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -2.49 | -2.46 | -1.62 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | -0.00 | -0.00 | 0.40 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 4.30 | 6.06 | 7.71 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 4.02 | 4.88 | 6.57 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 3.20 | 3.79 | 4.44 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 5.01 | 6.75 | 9.88 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 1.94 | 1.97 | 2.64 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | 3.22 | 5.35 | 7.39 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 8.64 | 9.18 | 10.76 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 3.39 | 3.94 | 5.76 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | 2.54 | 3.30 | 4.37 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -1.64 | -1.63 | -1.29 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 4.59 | 4.60 | 5.02 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 4.67 | 4.67 | 4.86 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 9.63 | 10.18 | 11.78 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | 4.03 | 4.70 | 5.11 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -0.41 | -0.40 | -0.08 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -0.57 | -0.57 | -0.47 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 8.05 | 8.38 | 9.93 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | 1.82 | 1.82 | 1.96 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 8.65 | 9.45 | 12.14 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 10.19 | 11.45 | 13.43 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 13.07 | 13.82 | 16.69 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -9.75 | -8.28 | -6.97 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | 5.79 | 6.26 | 7.04 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 10.29 | 11.20 | 12.83 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 11.34 | 12.56 | 14.34 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 8.16 | 8.98 | 9.56 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -5.88 | -5.29 | -4.17 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | 5.01 | 5.23 | 5.77 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 5.94 | 6.07 | 7.52 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 9.89 | 10.45 | 11.85 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 8.37 | 8.67 | 10.10 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -1.70 | -1.69 | -1.03 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | 14.92 | 16.89 | 19.17 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | 5.49 | 5.70 | 6.89 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 7.85 | 8.12 | 8.94 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 12.05 | 12.18 | 13.35 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | 2.51 | 2.52 | 2.89 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 2.57 | 3.23 | 5.50 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 6.21 | 6.39 | 7.27 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -9.15 | -7.14 | -2.44 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 6.71 | 6.87 | 7.79 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -2.88 | -2.86 | -0.58 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 18.47 | 18.98 | 20.72 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | 2.03 | 2.04 | 2.65 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 14.31 | 15.00 | 16.17 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 13.77 | 13.90 | 15.05 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 19.80 | 21.16 | 23.06 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 14.75 | 15.19 | 16.00 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | 7.05 | 7.34 | 8.78 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 15.45 | 16.11 | 17.27 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 14.40 | 14.76 | 15.92 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | 9.10 | 9.20 | 9.99 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | 9.34 | 9.41 | 10.32 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 7.50 | 7.61 | 8.61 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 12.38 | 12.52 | 13.11 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | 6.10 | 6.10 | 6.55 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 16.60 | 17.34 | 18.74 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 20.04 | 20.41 | 21.47 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | 17.75 | 18.15 | 19.33 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 9.44 | 9.68 | 10.23 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 13.36 | 13.49 | 14.53 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 23.39 | 23.72 | 25.02 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 13.90 | 14.00 | 15.08 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 12.87 | 12.95 | 13.58 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 20.35 | 20.48 | 21.37 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 22.76 | 23.26 | 24.42 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 17.35 | 17.98 | 19.02 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 10.02 | 10.02 | 10.35 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 6.23 | 6.48 | 8.89 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | 6.52 | 6.62 | 7.54 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 27.76 | 28.21 | 30.37 | ||||
92 | n2 | n | -1 | 2 | 228.485 | 10.79 | 10.79 | 11.25 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 18.01 | 18.04 | 18.80 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 18.63 | 18.83 | 20.68 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | 1.87 | 1.88 | 2.76 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 15.71 | 16.11 | 17.81 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 16.10 | 16.16 | 16.61 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 29.29 | 29.60 | 30.88 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 20.10 | 20.58 | 21.79 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 13.33 | 13.39 | 13.98 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 10.90 | 11.00 | 11.32 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 25.83 | 26.08 | 27.13 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 26.15 | 26.40 | 27.41 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 15.94 | 16.27 | 19.58 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 33.78 | 34.08 | 35.50 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | 4.52 | 4.52 | 5.79 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 12.48 | 12.48 | 13.09 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 20.73 | 21.29 | 23.57 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 12.14 | 12.38 | 15.21 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 14.81 | 14.81 | 15.54 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 14.88 | 15.07 | 16.54 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 15.59 | 15.59 | 15.95 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 12.28 | 12.28 | 13.00 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 32.86 | 33.03 | 33.96 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 31.58 | 31.93 | 32.66 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 8.99 | 9.00 | 10.95 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 12.01 | 12.08 | 24.62 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 4.16 | 4.18 | 5.61 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 19.17 | 19.17 | 19.44 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 11.76 | 11.77 | 11.92 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 32.45 | 32.78 | 33.49 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 15.18 | 15.47 | 18.37 | ||||
123 | p2 | p | -1 | 2 | 117.593 | 2.68 | 2.69 | 5.21 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 7.64 | 7.65 | 8.10 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 35.00 | 35.09 | 35.93 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 13.42 | 13.43 | 14.05 | ||||
127 | s3 | s | -1 | 3 | 168.364 | 12.98 | 13.45 | 18.20 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 13.97 | 14.22 | 16.36 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | 19.03 | 20.14 | 29.10 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 16.36 | 16.37 | 16.57 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -6.94 | -6.94 | -6.12 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 27.37 | 27.59 | 28.88 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 25.14 | 25.27 | 25.67 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 7.07 | 7.08 | 8.32 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 34.67 | 34.89 | 35.32 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 30.00 | 30.37 | 31.33 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 46.38 | 46.83 | 47.44 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 30.81 | 30.89 | 31.57 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | 3.63 | 3.63 | 4.36 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 6.30 | 6.52 | 9.06 | ||||||
MD | 9.86 | 10.25 | 11.60 | |||||||||||
MAD | 11.50 | 11.73 | 12.72 | |||||||||||
RMSD | 14.60 | 14.82 | 15.86 |