Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | h2 | h | -1 | 2 | 109.493 | 2.58 | 2.79 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | 1.24 | 2.70 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | 0.30 | 1.11 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -0.69 | 1.33 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 2.29 | 3.48 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | 0.17 | 0.76 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 2.88 | 3.80 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | 0.82 | 1.62 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -3.81 | 1.06 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 2.19 | 3.71 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 0.58 | 2.74 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 0.08 | 3.69 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -3.21 | -1.40 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -0.27 | 1.88 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -0.97 | 3.01 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -2.99 | 2.94 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -0.08 | 0.95 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 1.37 | 1.90 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -2.39 | -0.93 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | -0.26 | 0.44 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 0.28 | 3.56 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -0.94 | 2.51 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 2.35 | 3.63 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -1.39 | 4.25 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | -0.22 | 1.36 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -3.14 | 0.87 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 2.62 | 5.69 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 0.17 | 3.52 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -0.93 | 1.16 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -1.60 | -0.96 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 1.68 | 2.66 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 2.67 | 3.10 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 2.58 | 5.71 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -0.39 | 0.33 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -1.48 | -0.70 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | 0.87 | 1.12 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 3.19 | 5.97 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -0.18 | 0.15 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | -1.53 | 3.07 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | 0.29 | 3.97 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 2.58 | 7.49 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -15.92 | -14.09 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -3.68 | -2.52 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 2.44 | 5.41 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | -0.02 | 3.04 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 2.95 | 3.92 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -8.94 | -7.53 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -0.58 | 0.35 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | 1.52 | 4.04 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | -0.17 | 2.82 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | 0.59 | 3.32 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -2.48 | -1.70 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -2.24 | 2.13 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -0.63 | 1.38 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 1.48 | 2.97 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 3.28 | 5.45 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -0.05 | 0.58 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -5.96 | -3.42 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | 0.52 | 2.26 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -17.71 | -13.86 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | 1.14 | 2.85 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -5.55 | -3.68 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 4.52 | 7.53 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -0.05 | 0.77 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 0.44 | 2.56 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 4.01 | 6.18 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 0.74 | 3.90 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 3.50 | 4.85 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | -1.40 | 0.95 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -0.36 | 1.48 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 3.11 | 5.04 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -1.20 | 0.19 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -0.43 | 1.19 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -0.53 | 1.10 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 3.79 | 4.86 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -2.30 | -1.50 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 1.75 | 4.23 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 3.55 | 5.28 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -0.12 | 1.98 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | 0.77 | 1.91 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | 0.82 | 2.98 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 5.19 | 7.48 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | 1.42 | 3.60 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 4.71 | 5.84 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 3.26 | 4.75 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 6.41 | 8.25 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 1.42 | 3.23 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 5.71 | 6.31 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | -1.75 | 0.96 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -1.27 | 0.20 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | 0.42 | 3.65 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -3.31 | -2.44 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 4.06 | 5.59 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 1.95 | 4.36 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -3.79 | -2.69 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | -1.32 | 0.95 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 5.86 | 6.78 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 10.11 | 12.31 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 2.54 | 4.72 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | 1.64 | 2.82 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 4.09 | 4.75 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 6.18 | 8.13 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 6.50 | 8.53 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 0.05 | 3.66 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 10.25 | 12.89 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -2.88 | -1.27 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | 1.37 | 2.41 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | -4.47 | -1.33 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | -0.18 | 3.18 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | -35.38 | -34.27 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -3.22 | -1.16 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 2.77 | 3.45 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 3.03 | 4.08 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 10.38 | 12.01 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 13.44 | 14.75 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 0.27 | 2.26 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -18.03 | -6.42 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -3.16 | -1.50 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 9.79 | 10.34 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 6.35 | 6.69 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 14.46 | 15.83 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | -2.65 | 0.57 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -5.48 | -3.13 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 2.16 | 2.90 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 13.58 | 15.12 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 4.32 | 5.28 | ||||
127 | s3 | s | -1 | 3 | 168.364 | -4.35 | 0.23 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -0.71 | 1.93 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | -6.45 | 1.86 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 8.36 | 8.78 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -14.32 | -13.06 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 9.71 | 11.63 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 12.15 | 12.91 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 0.84 | 2.35 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 18.92 | 19.73 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 14.46 | 15.83 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 25.55 | 26.72 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 10.08 | 11.34 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -7.80 | -6.69 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 3.90 | 6.46 | ||||||
MD | 0.89 | 2.93 | |||||||||||
MAD | 4.00 | 4.73 | |||||||||||
RMSD | 6.57 | 6.87 |