Density functional: HCTH
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 | -1.37 | -1.37 | -1.16 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -6.12 | -5.78 | 0.21 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -3.05 | -3.05 | 0.09 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -11.11 | -10.15 | -2.73 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | -2.54 | -2.31 | 0.36 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -2.95 | -2.95 | -1.75 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 3.84 | 3.90 | 5.47 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -2.59 | -2.59 | -0.10 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -19.40 | -16.66 | 9.96 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | -0.46 | -0.35 | 2.13 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -3.02 | -2.87 | 0.40 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | -5.83 | -4.02 | 6.40 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -10.81 | -9.32 | -1.55 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -8.32 | -8.08 | -2.33 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -5.70 | -4.07 | 3.80 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -9.39 | -5.56 | 7.20 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -4.92 | -4.90 | -3.27 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | -2.13 | -2.13 | -1.25 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -4.44 | -4.39 | -0.98 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | -1.81 | -1.81 | -0.14 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | -2.26 | 0.13 | 7.90 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -8.40 | -7.21 | -0.82 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 0.51 | 1.35 | 4.41 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -4.60 | -2.30 | 10.11 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | -6.21 | -6.18 | -4.12 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -7.42 | -4.54 | 4.69 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | -4.22 | -3.48 | 2.34 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | -2.25 | -1.50 | 5.58 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -4.14 | -3.08 | 1.41 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -1.20 | -1.20 | 0.15 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | -4.36 | -4.35 | -3.04 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | -1.49 | -1.49 | -0.89 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | -3.21 | -2.46 | 3.46 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | 1.19 | 2.14 | 5.15 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -2.57 | -2.56 | -1.59 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | 1.33 | 1.33 | 1.64 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 2.67 | 3.12 | 9.17 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -1.59 | -1.59 | -1.15 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | -1.39 | -0.35 | 9.86 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | -0.30 | 1.40 | 9.81 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 2.83 | 3.77 | 14.67 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -13.89 | -11.83 | -1.51 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | 1.79 | 2.46 | 6.40 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | 3.15 | 4.37 | 11.53 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 1.23 | 2.92 | 10.91 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | 4.32 | 5.48 | 8.81 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -5.14 | -4.34 | 3.88 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | 3.18 | 3.48 | 6.26 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | -0.56 | -0.37 | 5.36 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | -10.06 | -9.28 | -4.32 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | -4.49 | -4.07 | 1.23 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -2.19 | -2.18 | 1.92 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -0.81 | 1.81 | 12.12 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -0.81 | -0.53 | 4.34 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | 1.05 | 1.44 | 4.80 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | -1.18 | -0.99 | 3.36 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | 1.11 | 1.11 | 2.77 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -2.40 | -1.47 | 12.44 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -1.15 | -0.92 | 2.44 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -15.44 | -12.62 | 26.20 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -0.69 | -0.45 | 2.97 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -5.49 | -5.45 | 13.83 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | 7.59 | 8.24 | 15.34 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -0.73 | -0.72 | 2.64 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | 2.64 | 3.61 | 8.79 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 0.40 | 0.58 | 4.86 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | 3.35 | 5.23 | 14.02 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | 7.10 | 7.71 | 11.40 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | -5.39 | -4.98 | 0.98 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | 9.94 | 10.88 | 15.88 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | 7.07 | 7.54 | 12.67 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -4.48 | -4.34 | -1.15 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -4.10 | -3.99 | -0.44 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | 2.75 | 2.91 | 7.28 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | 4.75 | 4.94 | 7.43 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -1.38 | -1.38 | 0.51 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | 4.93 | 5.95 | 12.61 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | 11.76 | 12.29 | 16.72 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -0.36 | 0.20 | 5.08 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -0.63 | -0.29 | 1.77 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | -6.53 | -6.35 | -2.72 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | 6.21 | 6.64 | 11.89 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | -6.06 | -5.91 | -2.19 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | 8.48 | 8.59 | 11.07 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | 9.51 | 9.69 | 13.34 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | 14.26 | 14.93 | 20.32 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | 2.95 | 3.83 | 8.57 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 6.24 | 6.24 | 7.50 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | -1.49 | -1.15 | 14.07 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -0.63 | -0.49 | 3.36 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | -1.74 | -1.13 | 7.55 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -8.97 | -8.97 | -7.17 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | -2.25 | -2.21 | 0.52 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | 7.11 | 7.39 | 16.30 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -6.66 | -6.66 | -1.41 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | 0.28 | 0.85 | 8.75 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | 6.32 | 6.40 | 8.00 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | 11.95 | 12.35 | 17.42 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | 1.20 | 1.87 | 6.77 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -0.91 | -0.82 | 1.30 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | 4.06 | 4.19 | 5.37 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | 6.51 | 6.87 | 10.78 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | 6.87 | 7.20 | 10.94 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | 4.35 | 4.81 | 19.74 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 4.47 | 4.88 | 10.02 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -2.53 | -2.52 | 4.97 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -0.31 | -0.31 | 2.29 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | 4.19 | 4.98 | 16.57 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 4.49 | 4.84 | 17.41 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 2.50 | 2.51 | 6.05 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | 1.19 | 1.46 | 8.87 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | 1.37 | 1.37 | 2.69 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | 4.90 | 4.90 | 8.51 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | 10.37 | 10.61 | 14.18 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | 14.93 | 15.43 | 18.31 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 2.61 | 2.62 | 16.48 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -11.11 | -11.01 | 75.85 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -0.34 | -0.32 | 8.00 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | 13.41 | 13.41 | 14.41 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 7.68 | 7.69 | 8.20 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | 16.25 | 16.69 | 19.42 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | 1.65 | 2.06 | 19.95 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -11.25 | -11.25 | 9.35 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 4.31 | 4.32 | 6.30 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | 17.20 | 17.32 | 20.43 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 6.24 | 6.25 | 9.17 | ||||
127 | s3 | s | -1 | 3 | 168.364 | -0.57 | 0.09 | 28.62 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | 1.70 | 2.05 | 10.12 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | -2.77 | -1.20 | 44.07 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 9.20 | 9.21 | 9.91 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -13.07 | -13.07 | -9.19 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | 17.00 | 17.30 | 23.45 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 14.42 | 14.61 | 16.09 | ||||
134 | b2 | b | -1 | 2 | 67.459 | 6.42 | 6.42 | 14.12 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 22.93 | 23.24 | 24.99 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 17.26 | 17.79 | 21.52 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 30.05 | 30.66 | 33.20 | ||||
138 | o3 | o | -1 | 3 | 147.428 | 14.86 | 14.96 | 17.40 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -10.55 | -10.55 | -7.00 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 4.30 | 4.61 | 15.57 | ||||||
MD | 0.80 | 1.33 | 8.01 | |||||||||||
MAD | 5.52 | 5.45 | 8.93 | |||||||||||
RMSD | 7.53 | 7.45 | 12.89 |