Density functional: revTPSSh
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 | 4.92 | 4.92 | 4.97 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | 11.48 | 11.65 | 12.31 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | 1.76 | 1.77 | 2.14 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | 13.76 | 14.21 | 15.01 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 8.12 | 8.22 | 8.62 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -0.18 | -0.18 | 0.01 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 7.02 | 7.05 | 7.32 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | 3.52 | 3.52 | 3.85 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | 20.00 | 21.38 | 24.23 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 4.74 | 4.79 | 5.22 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 3.33 | 3.40 | 3.99 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 15.55 | 16.43 | 17.77 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | 5.82 | 6.54 | 7.17 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | 8.10 | 8.21 | 9.01 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 3.58 | 4.39 | 5.52 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 2.94 | 4.92 | 6.62 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -1.41 | -1.40 | -1.11 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 2.66 | 2.66 | 2.81 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | 0.15 | 0.18 | 0.68 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 0.98 | 0.98 | 1.22 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 1.53 | 2.72 | 3.60 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 0.70 | 1.27 | 2.23 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | 1.88 | 2.27 | 2.62 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 0.70 | 1.91 | 3.72 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | -2.48 | -2.46 | -2.07 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -4.87 | -3.41 | -2.31 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 5.55 | 5.91 | 6.82 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 0.67 | 1.05 | 2.11 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -4.28 | -3.78 | -3.19 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -1.53 | -1.53 | -1.32 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 1.92 | 1.92 | 2.17 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 5.81 | 5.81 | 5.92 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 2.70 | 3.07 | 3.99 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -5.61 | -5.17 | -4.95 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -10.03 | -10.03 | -9.84 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -5.95 | -5.95 | -5.89 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 2.54 | 2.77 | 3.69 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -4.09 | -4.09 | -4.01 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | -3.51 | -2.94 | -1.32 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | -4.01 | -3.14 | -2.03 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 0.21 | 0.75 | 2.48 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -23.54 | -22.58 | -21.78 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -14.01 | -13.71 | -13.25 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | -0.76 | -0.14 | 0.79 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | 1.21 | 2.02 | 3.03 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | -0.55 | -0.02 | 0.29 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -18.84 | -18.45 | -17.73 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -8.97 | -8.83 | -8.50 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | -2.68 | -2.59 | -1.71 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | -1.67 | -1.30 | -0.51 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | -0.35 | -0.15 | 0.69 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -7.51 | -7.51 | -7.08 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -12.50 | -11.13 | -9.87 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -4.94 | -4.80 | -4.09 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | -4.06 | -3.89 | -3.41 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | 2.92 | 3.01 | 3.70 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -6.78 | -6.78 | -6.54 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -2.21 | -1.78 | -0.21 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -6.07 | -5.96 | -5.44 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -9.18 | -7.87 | -4.38 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -5.90 | -5.79 | -5.25 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -4.59 | -4.58 | -2.98 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | -4.48 | -4.12 | -3.10 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -2.50 | -2.50 | -2.10 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | -11.54 | -11.09 | -10.41 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | 1.45 | 1.55 | 2.23 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | -11.89 | -10.97 | -9.87 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | -6.03 | -5.75 | -5.28 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | -0.22 | -0.03 | 0.85 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -8.69 | -8.26 | -7.58 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | -5.10 | -4.86 | -4.16 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -5.21 | -5.14 | -4.67 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -5.13 | -5.08 | -4.53 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -5.30 | -5.23 | -4.61 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | -2.68 | -2.60 | -2.24 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -10.43 | -10.43 | -10.15 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | -3.70 | -3.21 | -2.39 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | -8.66 | -8.42 | -7.79 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -10.66 | -10.39 | -9.69 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -10.39 | -10.23 | -9.92 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | -1.27 | -1.18 | -0.57 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | -5.85 | -5.63 | -4.86 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | -1.10 | -1.03 | -0.39 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | -2.67 | -2.61 | -2.23 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | -11.01 | -10.93 | -10.38 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | -5.75 | -5.41 | -4.72 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | -2.16 | -1.76 | -1.16 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | 1.50 | 1.50 | 1.70 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | 2.93 | 3.09 | 4.68 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -5.18 | -5.11 | -4.55 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | -9.07 | -8.76 | -7.42 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -6.00 | -6.00 | -5.72 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 1.83 | 1.85 | 2.30 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | -5.42 | -5.30 | -4.11 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -11.49 | -11.49 | -10.92 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | -4.50 | -4.24 | -3.16 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | -3.34 | -3.30 | -3.03 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | -1.76 | -1.55 | -0.78 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | -7.18 | -6.87 | -6.14 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -4.92 | -4.88 | -4.54 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | -4.06 | -4.00 | -3.82 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | -6.53 | -6.36 | -5.75 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | -6.56 | -6.39 | -5.80 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | -1.24 | -1.03 | 1.20 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | 3.38 | 3.58 | 4.43 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -6.33 | -6.33 | -5.51 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -5.35 | -5.35 | -4.98 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | -16.47 | -16.11 | -14.68 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | 0.46 | 0.62 | 2.47 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 0.85 | 0.85 | 1.30 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -12.68 | -12.56 | -11.64 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | -2.82 | -2.82 | -2.61 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | -1.89 | -1.89 | -1.43 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | -0.55 | -0.44 | 0.12 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | -3.51 | -3.28 | -2.86 | ||||
116 | s2 | s | -1 | 2 | 104.251 | 2.27 | 2.28 | 3.59 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | 9.02 | 9.06 | 17.68 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | 0.76 | 0.77 | 1.72 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | -1.61 | -1.61 | -1.45 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | 1.20 | 1.21 | 1.30 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | -3.79 | -3.56 | -3.15 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | -6.08 | -5.89 | -3.97 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -2.82 | -2.81 | -1.08 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | 0.83 | 0.83 | 1.11 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | -0.05 | 0.01 | 0.51 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | 1.33 | 1.34 | 1.73 | ||||
127 | s3 | s | -1 | 3 | 168.364 | -0.99 | -0.69 | 2.57 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -0.88 | -0.72 | 0.67 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | -0.97 | -0.25 | 5.94 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | 2.87 | 2.87 | 2.99 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -28.02 | -28.02 | -27.51 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | -0.65 | -0.51 | 0.28 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | 3.02 | 3.11 | 3.34 | ||||
134 | b2 | b | -1 | 2 | 67.459 | -7.04 | -7.04 | -6.23 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | 1.75 | 1.89 | 2.14 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | 1.36 | 1.60 | 2.20 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | 5.56 | 5.86 | 6.20 | ||||
138 | o3 | o | -1 | 3 | 147.428 | -8.76 | -8.71 | -8.31 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -18.96 | -18.96 | -18.50 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 2.60 | 2.74 | 4.45 | ||||||
MD | -2.44 | -2.18 | -1.34 | |||||||||||
MAD | 5.18 | 5.13 | 5.14 | |||||||||||
RMSD | 7.09 | 7.03 | 7.05 |