Density functional: B3PW91
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 | -2.06 | -2.06 | -1.97 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -4.72 | -4.41 | -3.49 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -3.22 | -3.21 | -2.67 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -5.86 | -5.17 | -3.91 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 0.20 | 0.36 | 1.06 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -3.23 | -3.23 | -2.92 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 3.60 | 3.64 | 4.12 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -1.23 | -1.22 | -0.73 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -9.18 | -7.11 | -3.33 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 1.80 | 1.88 | 2.65 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -0.83 | -0.72 | 0.35 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 1.63 | 2.98 | 5.31 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -9.19 | -8.04 | -7.11 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -1.95 | -1.79 | -0.48 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -0.60 | 0.69 | 2.75 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -1.43 | 1.69 | 4.80 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -3.57 | -3.56 | -3.06 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | -0.50 | -0.50 | -0.24 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -2.50 | -2.46 | -1.64 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | -0.14 | -0.14 | 0.25 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | -1.35 | 0.54 | 2.22 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -0.15 | 0.76 | 2.54 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | -1.15 | -0.58 | 0.15 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 0.22 | 2.11 | 5.25 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | -1.02 | -1.00 | -0.27 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -3.01 | -0.74 | 1.35 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 3.70 | 4.25 | 5.91 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | -0.12 | 0.49 | 2.32 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -2.48 | -1.71 | -0.56 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -1.89 | -1.89 | -1.55 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 1.76 | 1.77 | 2.22 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 2.72 | 2.72 | 2.92 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 3.93 | 4.52 | 6.16 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -3.41 | -2.75 | -2.32 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -3.97 | -3.97 | -3.62 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -3.31 | -3.31 | -3.20 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 3.25 | 3.60 | 5.15 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -0.52 | -0.52 | -0.37 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 0.57 | 1.48 | 4.13 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | -0.22 | 1.15 | 3.12 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 3.83 | 4.70 | 7.51 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -22.05 | -20.58 | -19.40 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -5.85 | -5.39 | -4.60 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 0.55 | 1.52 | 3.15 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 1.17 | 2.41 | 4.26 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | -1.77 | -0.98 | -0.31 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -16.45 | -15.80 | -14.88 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -3.61 | -3.38 | -2.87 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | -0.18 | -0.05 | 1.40 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | 0.98 | 1.57 | 3.06 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 0.23 | 0.56 | 2.03 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -6.41 | -6.40 | -5.83 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -1.66 | 0.47 | 2.72 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -1.36 | -1.14 | 0.04 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | -1.19 | -0.92 | -0.06 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 3.32 | 3.45 | 4.64 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -2.94 | -2.94 | -2.58 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 0.11 | 0.78 | 2.77 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -2.19 | -2.00 | -1.10 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -11.38 | -9.37 | -5.57 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -2.05 | -1.89 | -0.94 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -4.57 | -4.54 | -2.79 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 3.85 | 4.42 | 6.12 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -3.26 | -3.26 | -2.70 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | -1.45 | -0.76 | 0.45 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 3.56 | 3.71 | 4.86 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | -1.17 | 0.27 | 2.14 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | -0.57 | -0.15 | 0.70 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | -0.31 | -0.03 | 1.40 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -4.24 | -3.60 | -2.37 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 1.18 | 1.53 | 2.70 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -1.99 | -1.90 | -1.10 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -0.70 | -0.63 | 0.28 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -0.36 | -0.25 | 0.73 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 1.57 | 1.70 | 2.30 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -4.11 | -4.10 | -3.66 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 0.64 | 1.38 | 2.78 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | -0.14 | 0.22 | 1.30 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -0.20 | 0.21 | 1.39 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -3.68 | -3.44 | -2.85 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 0.12 | 0.26 | 1.33 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 4.40 | 4.75 | 6.03 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 0.23 | 0.33 | 1.46 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | -1.43 | -1.35 | -0.71 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 1.16 | 1.28 | 2.17 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 3.27 | 3.77 | 4.91 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | -1.63 | -1.02 | 0.08 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 1.78 | 1.78 | 2.10 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 0.81 | 1.05 | 3.14 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -2.56 | -2.46 | -1.57 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 0.99 | 1.48 | 3.56 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -3.10 | -3.10 | -2.64 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 3.77 | 3.80 | 4.59 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 1.85 | 2.04 | 3.75 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -8.18 | -8.18 | -7.40 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 0.15 | 0.54 | 2.14 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 1.82 | 1.87 | 2.35 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 5.88 | 6.20 | 7.49 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 1.00 | 1.49 | 2.72 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -1.81 | -1.75 | -1.14 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | -2.60 | -2.51 | -2.16 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 0.30 | 0.55 | 1.63 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 0.26 | 0.55 | 1.56 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 1.54 | 1.85 | 4.80 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 7.33 | 7.65 | 9.08 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -4.58 | -4.58 | -3.45 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -2.52 | -2.52 | -1.93 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | -6.76 | -6.22 | -4.05 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 0.10 | 0.34 | 2.89 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 5.33 | 5.33 | 6.02 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -6.29 | -6.10 | -4.73 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 0.94 | 0.94 | 1.29 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 1.14 | 1.14 | 1.80 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 5.16 | 5.32 | 6.26 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 1.73 | 2.07 | 2.85 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 2.04 | 2.04 | 3.66 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -1.46 | -1.39 | 8.70 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -0.95 | -0.94 | 0.30 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 4.06 | 4.06 | 4.34 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | -2.58 | -2.58 | -2.41 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 1.21 | 1.57 | 2.29 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | -4.04 | -3.77 | -1.24 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -4.94 | -4.94 | -2.92 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | -1.18 | -1.17 | -0.73 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 6.51 | 6.59 | 7.45 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 2.12 | 2.13 | 2.71 | ||||
127 | s3 | s | -1 | 3 | 168.364 | -2.77 | -2.33 | 1.71 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -2.11 | -1.87 | 0.10 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | -5.09 | -4.03 | 3.66 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 2.20 | 2.20 | 2.41 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -25.55 | -25.55 | -24.78 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 2.57 | 2.78 | 4.01 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | -0.28 | -0.14 | 0.27 | ||||
134 | b2 | b | -1 | 2 | 67.459 | -2.49 | -2.48 | -1.40 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 1.88 | 2.09 | 2.55 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 2.36 | 2.72 | 3.66 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 1.63 | 2.10 | 2.74 | ||||
138 | o3 | o | -1 | 3 | 147.428 | -5.41 | -5.34 | -4.64 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -15.00 | -15.00 | -14.31 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 3.24 | 3.45 | 5.65 | ||||||
MD | -1.21 | -0.81 | 0.47 | |||||||||||
MAD | 2.99 | 2.98 | 3.32 | |||||||||||
RMSD | 4.69 | 4.56 | 4.68 |