Density functional: TPSS0
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 | 2.87 | 2.87 | 2.93 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | 7.49 | 7.68 | 8.42 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -0.03 | -0.03 | 0.38 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | 9.38 | 9.85 | 10.88 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 7.75 | 7.86 | 8.42 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -1.34 | -1.34 | -1.10 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 7.57 | 7.60 | 7.97 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | 1.76 | 1.76 | 2.14 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | 14.16 | 15.58 | 18.58 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 5.95 | 6.00 | 6.61 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 4.31 | 4.38 | 5.22 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 15.68 | 16.60 | 18.50 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | 0.32 | 1.08 | 1.92 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | 5.25 | 5.36 | 6.38 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 5.05 | 5.92 | 7.64 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 4.72 | 6.84 | 9.47 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -1.84 | -1.83 | -1.44 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 1.33 | 1.33 | 1.53 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | 0.12 | 0.14 | 0.78 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 1.02 | 1.02 | 1.33 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | -0.81 | 0.46 | 1.92 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -0.03 | 0.57 | 2.04 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | -0.96 | -0.57 | 0.04 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 0.63 | 1.93 | 4.47 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | -2.37 | -2.35 | -1.79 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -4.99 | -3.44 | -1.65 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 3.97 | 4.34 | 5.68 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 0.07 | 0.48 | 1.94 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -4.87 | -4.35 | -3.39 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -1.32 | -1.31 | -1.05 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 1.29 | 1.29 | 1.64 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 3.99 | 3.99 | 4.15 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 1.91 | 2.31 | 3.63 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -8.89 | -8.44 | -8.05 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -8.77 | -8.77 | -8.50 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -6.33 | -6.33 | -6.25 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 1.91 | 2.15 | 3.37 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -3.25 | -3.25 | -3.13 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | -4.93 | -4.31 | -2.22 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | -7.41 | -6.47 | -4.85 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | -2.01 | -1.41 | 0.79 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -30.76 | -29.77 | -28.74 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -17.82 | -17.51 | -16.87 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | -5.11 | -4.45 | -3.12 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | -3.88 | -3.04 | -1.51 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | -6.97 | -6.43 | -5.85 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -23.60 | -23.18 | -22.41 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -11.36 | -11.21 | -10.79 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | -4.80 | -4.71 | -3.59 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | -4.82 | -4.43 | -3.22 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | -4.45 | -4.24 | -3.07 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -10.18 | -10.18 | -9.74 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -17.03 | -15.57 | -13.69 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -7.10 | -6.95 | -6.03 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | -8.35 | -8.16 | -7.48 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | -1.58 | -1.49 | -0.56 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -8.86 | -8.86 | -8.58 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -1.13 | -0.68 | 0.86 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -9.31 | -9.19 | -8.47 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -9.47 | -8.12 | -5.15 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -9.25 | -9.14 | -8.40 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -5.32 | -5.30 | -3.94 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | -9.77 | -9.37 | -8.04 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -6.44 | -6.44 | -6.02 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | -17.08 | -16.62 | -15.62 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | -3.29 | -3.19 | -2.29 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | -20.75 | -19.78 | -18.23 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | -13.89 | -13.60 | -12.92 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | -4.19 | -4.00 | -2.88 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -21.10 | -20.66 | -19.66 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | -11.00 | -10.75 | -9.85 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -11.58 | -11.51 | -10.89 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -10.20 | -10.15 | -9.44 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -7.50 | -7.42 | -6.66 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | -7.64 | -7.56 | -7.08 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -15.68 | -15.68 | -15.34 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | -11.59 | -11.08 | -9.94 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | -19.40 | -19.15 | -18.29 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -18.38 | -18.10 | -17.17 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -15.15 | -14.99 | -14.51 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | -9.49 | -9.39 | -8.55 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | -14.23 | -13.99 | -12.98 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | -9.48 | -9.41 | -8.53 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | -12.08 | -12.03 | -11.53 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | -19.50 | -19.42 | -18.73 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | -15.39 | -15.05 | -14.15 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | -13.85 | -13.44 | -12.54 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | -3.84 | -3.84 | -3.59 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | -0.54 | -0.38 | 1.24 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -9.51 | -9.45 | -8.75 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | -23.64 | -23.31 | -21.70 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -15.91 | -15.91 | -15.56 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | -6.93 | -6.91 | -6.30 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | -13.64 | -13.51 | -12.19 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -17.18 | -17.18 | -16.58 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | -13.45 | -13.18 | -11.95 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | -9.87 | -9.83 | -9.46 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | -14.13 | -13.91 | -12.91 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | -16.69 | -16.36 | -15.39 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -14.10 | -14.05 | -13.58 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | -11.86 | -11.80 | -11.52 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | -20.77 | -20.60 | -19.74 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | -20.95 | -20.77 | -19.96 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | -9.09 | -8.88 | -6.64 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | -13.13 | -12.92 | -11.80 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -11.85 | -11.84 | -10.98 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -13.86 | -13.86 | -13.41 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | -30.93 | -30.56 | -28.86 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | -7.16 | -6.99 | -5.04 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | -2.66 | -2.66 | -2.13 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -24.36 | -24.23 | -23.17 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | -11.94 | -11.94 | -11.67 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | -7.77 | -7.76 | -7.26 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | -17.81 | -17.70 | -16.97 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | -19.43 | -19.20 | -18.57 | ||||
116 | s2 | s | -1 | 2 | 104.251 | -1.92 | -1.91 | -0.67 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -5.71 | -5.66 | 2.14 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -3.43 | -3.42 | -2.47 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | -9.72 | -9.72 | -9.50 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | -10.00 | -10.00 | -9.87 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | -20.47 | -20.22 | -19.64 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | -17.65 | -17.46 | -15.51 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -10.40 | -10.39 | -8.83 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | -6.05 | -6.04 | -5.71 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | -16.83 | -16.77 | -16.11 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | -5.31 | -5.31 | -4.85 | ||||
127 | s3 | s | -1 | 3 | 168.364 | -11.45 | -11.14 | -8.06 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -11.77 | -11.61 | -10.11 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | -17.11 | -16.38 | -10.54 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | -6.34 | -6.34 | -6.18 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -38.25 | -38.25 | -37.65 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | -15.38 | -15.24 | -14.29 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | -15.02 | -14.93 | -14.60 | ||||
134 | b2 | b | -1 | 2 | 67.459 | -8.99 | -8.98 | -8.15 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | -18.09 | -17.95 | -17.58 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | -14.20 | -13.95 | -13.22 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | -24.03 | -23.72 | -23.19 | ||||
138 | o3 | o | -1 | 3 | 147.428 | -31.52 | -31.46 | -30.92 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -28.48 | -28.48 | -27.95 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 2.57 | 2.71 | 4.39 | ||||||
MD | -8.57 | -8.30 | -7.29 | |||||||||||
MAD | 10.16 | 10.05 | 9.54 | |||||||||||
RMSD | 12.64 | 12.50 | 11.95 |