Density functional: HISS
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 | -5.17 | -5.17 | -5.15 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -5.04 | -4.92 | -4.48 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -4.42 | -4.42 | -4.15 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -6.57 | -6.30 | -5.84 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | -0.51 | -0.44 | -0.26 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -4.72 | -4.72 | -4.62 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 3.29 | 3.31 | 3.43 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -2.57 | -2.57 | -2.36 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -8.28 | -7.38 | -4.55 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 0.36 | 0.39 | 0.57 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -3.60 | -3.56 | -3.32 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 1.25 | 1.81 | 2.44 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -7.47 | -7.02 | -6.65 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -5.84 | -5.77 | -5.34 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -3.18 | -2.67 | -2.27 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -3.48 | -2.19 | -1.63 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -6.84 | -6.84 | -6.71 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | -2.44 | -2.44 | -2.37 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -5.75 | -5.73 | -5.46 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | -1.86 | -1.86 | -1.73 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | -3.10 | -2.33 | -2.09 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -4.52 | -4.16 | -3.82 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | -3.35 | -3.11 | -3.02 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -4.52 | -3.73 | -2.94 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | -5.35 | -5.34 | -5.17 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -6.00 | -5.06 | -4.75 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | -0.51 | -0.29 | 0.08 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | -5.20 | -4.96 | -4.48 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -5.97 | -5.67 | -5.48 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -3.83 | -3.83 | -3.72 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | -1.58 | -1.57 | -1.47 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 0.83 | 0.83 | 0.88 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | -0.23 | 0.01 | 0.38 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -1.36 | -1.09 | -1.01 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -6.99 | -6.98 | -6.91 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -4.72 | -4.72 | -4.69 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | -1.29 | -1.14 | -0.70 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -2.17 | -2.17 | -2.13 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | -5.94 | -5.57 | -4.74 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | -6.27 | -5.71 | -5.27 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | -4.02 | -3.66 | -2.76 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -12.88 | -12.29 | -11.73 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -1.72 | -1.53 | -1.31 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | -4.16 | -3.76 | -3.37 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | -3.46 | -2.95 | -2.56 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | -3.21 | -2.88 | -2.81 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -9.35 | -9.10 | -8.51 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -0.67 | -0.58 | -0.39 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | -6.86 | -6.81 | -6.35 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | -5.76 | -5.53 | -5.24 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | -7.33 | -7.20 | -6.83 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -5.74 | -5.73 | -5.38 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -7.67 | -6.78 | -6.31 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -8.16 | -8.06 | -7.69 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | -7.55 | -7.44 | -7.23 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | -3.72 | -3.67 | -3.33 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -3.81 | -3.81 | -3.67 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 2.19 | 2.46 | 3.94 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -7.89 | -7.82 | -7.58 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -5.92 | -5.10 | -0.48 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -8.18 | -8.11 | -7.87 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -4.68 | -4.67 | -2.68 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | -4.64 | -4.40 | -3.90 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -3.52 | -3.52 | -3.23 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | -8.29 | -8.01 | -7.74 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | -4.59 | -4.53 | -4.20 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | -11.23 | -10.65 | -10.15 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | -6.38 | -6.21 | -6.01 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | -6.12 | -6.01 | -5.53 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -3.20 | -2.93 | -2.66 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | -5.13 | -4.97 | -4.61 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -11.17 | -11.13 | -10.89 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -8.57 | -8.54 | -8.26 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -6.07 | -6.03 | -5.68 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | -5.28 | -5.23 | -5.06 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -10.44 | -10.44 | -10.29 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | -9.02 | -8.71 | -8.33 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | -4.62 | -4.47 | -4.17 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -10.08 | -9.92 | -9.57 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -11.77 | -11.68 | -11.56 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | -10.58 | -10.53 | -10.26 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | -5.80 | -5.65 | -5.27 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | -10.98 | -10.94 | -10.65 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | -5.56 | -5.53 | -5.34 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | -7.36 | -7.31 | -7.02 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | -2.57 | -2.35 | -1.98 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | -12.34 | -12.09 | -11.85 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | -1.16 | -1.16 | -1.05 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | -4.29 | -4.19 | -2.79 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -8.18 | -8.14 | -7.82 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | -16.41 | -16.20 | -15.42 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -13.41 | -13.41 | -13.27 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | -6.77 | -6.76 | -6.54 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | -8.11 | -8.03 | -7.18 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -14.03 | -14.03 | -13.59 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | -9.34 | -9.18 | -8.44 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | -6.52 | -6.49 | -6.38 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | -8.74 | -8.59 | -8.22 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | -10.19 | -9.99 | -9.63 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -12.37 | -12.35 | -12.19 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | -10.54 | -10.51 | -10.44 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | -14.35 | -14.24 | -13.97 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | -14.85 | -14.74 | -14.48 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | -9.57 | -9.44 | -7.47 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | -10.98 | -10.86 | -10.45 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -13.90 | -13.90 | -13.27 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -13.65 | -13.65 | -13.44 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | -18.01 | -17.78 | -16.89 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | -7.68 | -7.59 | -6.12 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 0.13 | 0.13 | 0.42 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -17.88 | -17.80 | -17.21 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | -8.03 | -8.03 | -7.92 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | -5.95 | -5.95 | -5.65 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | -12.19 | -12.12 | -11.85 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | -15.96 | -15.82 | -15.65 | ||||
116 | s2 | s | -1 | 2 | 104.251 | -3.88 | -3.88 | -2.61 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -8.46 | -8.43 | 0.97 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -4.36 | -4.35 | -3.56 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | -5.37 | -5.37 | -5.29 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | -11.06 | -11.06 | -11.01 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | -17.92 | -17.77 | -17.61 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | -17.12 | -17.00 | -15.31 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -14.09 | -14.09 | -12.20 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | -5.44 | -5.44 | -5.27 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | -10.33 | -10.30 | -10.05 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | -5.08 | -5.07 | -4.83 | ||||
127 | s3 | s | -1 | 3 | 168.364 | -15.63 | -15.45 | -12.16 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -11.18 | -11.09 | -10.02 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | -23.55 | -23.11 | -16.80 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | -5.31 | -5.30 | -5.25 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -43.91 | -43.91 | -43.59 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | -11.83 | -11.74 | -11.26 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | -14.17 | -14.11 | -14.02 | ||||
134 | b2 | b | -1 | 2 | 67.459 | -9.47 | -9.47 | -8.82 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | -16.61 | -16.52 | -16.42 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | -12.89 | -12.74 | -12.37 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | -24.48 | -24.29 | -24.16 | ||||
138 | o3 | o | -1 | 3 | 147.428 | -29.29 | -29.26 | -29.06 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -30.41 | -30.41 | -30.12 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 3.23 | 3.32 | 4.88 | ||||||
MD | -7.80 | -7.64 | -7.06 | |||||||||||
MAD | 7.96 | 7.81 | 7.32 | |||||||||||
RMSD | 10.10 | 9.99 | 9.54 |