Density functional: revTPSS0
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 | 4.56 | 4.56 | 4.60 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | 11.45 | 11.61 | 12.19 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | 1.41 | 1.41 | 1.76 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | 13.78 | 14.17 | 14.87 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 8.77 | 8.87 | 9.20 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -0.56 | -0.56 | -0.40 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 7.05 | 7.07 | 7.29 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | 3.01 | 3.01 | 3.30 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | 20.29 | 21.51 | 24.29 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 5.07 | 5.11 | 5.46 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 3.78 | 3.84 | 4.31 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 16.70 | 17.48 | 18.61 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | 3.66 | 4.29 | 4.84 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | 7.21 | 7.31 | 8.00 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 4.13 | 4.85 | 5.75 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 3.62 | 5.40 | 6.74 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -2.04 | -2.03 | -1.80 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | 1.71 | 1.71 | 1.84 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -0.15 | -0.13 | 0.30 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 0.75 | 0.75 | 0.96 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | -1.30 | -0.23 | 0.44 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -1.38 | -0.87 | -0.11 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | -1.06 | -0.73 | -0.46 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -0.94 | 0.15 | 1.65 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | -4.13 | -4.11 | -3.80 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -7.17 | -5.86 | -5.01 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 2.96 | 3.28 | 4.02 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | -1.05 | -0.71 | 0.16 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -6.73 | -6.29 | -5.82 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -1.70 | -1.70 | -1.52 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 0.10 | 0.11 | 0.31 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 4.10 | 4.10 | 4.19 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 0.00 | 0.34 | 1.08 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -9.86 | -9.48 | -9.30 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -11.53 | -11.53 | -11.38 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -7.55 | -7.55 | -7.50 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 0.36 | 0.56 | 1.33 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -5.09 | -5.09 | -5.02 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | -7.15 | -6.63 | -5.26 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | -9.18 | -8.39 | -7.49 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | -4.18 | -3.68 | -2.21 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -31.30 | -30.46 | -29.72 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -20.01 | -19.74 | -19.35 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | -6.04 | -5.48 | -4.73 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | -4.27 | -3.55 | -2.73 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | -6.62 | -6.16 | -5.92 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -25.43 | -25.07 | -24.40 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -13.80 | -13.67 | -13.38 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | -5.90 | -5.82 | -5.08 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | -6.65 | -6.32 | -5.68 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | -5.24 | -5.06 | -4.36 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -10.51 | -10.51 | -10.11 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -20.22 | -18.98 | -17.98 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -8.64 | -8.51 | -7.91 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | -9.37 | -9.21 | -8.82 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | -2.21 | -2.13 | -1.55 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -9.72 | -9.72 | -9.51 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -2.67 | -2.30 | -0.76 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -10.73 | -10.63 | -10.20 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -9.53 | -8.39 | -4.68 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -10.75 | -10.66 | -10.21 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -5.38 | -5.37 | -3.74 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | -12.16 | -11.83 | -10.97 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -6.14 | -6.14 | -5.78 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | -19.67 | -19.28 | -18.73 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | -4.46 | -4.38 | -3.81 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | -23.10 | -22.28 | -21.36 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | -14.78 | -14.54 | -14.15 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | -4.60 | -4.44 | -3.68 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -19.72 | -19.35 | -18.79 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | -12.39 | -12.18 | -11.58 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -12.13 | -12.07 | -11.67 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -11.12 | -11.07 | -10.60 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -9.33 | -9.27 | -8.74 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | -8.86 | -8.79 | -8.49 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -16.37 | -16.37 | -16.13 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | -12.79 | -12.36 | -11.67 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | -19.97 | -19.76 | -19.23 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -20.62 | -20.39 | -19.79 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -17.88 | -17.74 | -17.50 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | -9.73 | -9.66 | -9.15 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | -16.47 | -16.27 | -15.62 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | -9.80 | -9.75 | -9.22 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | -11.39 | -11.34 | -11.02 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | -21.63 | -21.56 | -21.09 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | -16.61 | -16.31 | -15.71 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | -13.89 | -13.54 | -13.05 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | -3.60 | -3.59 | -3.43 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | -0.26 | -0.12 | 1.39 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -10.45 | -10.39 | -9.90 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | -24.96 | -24.68 | -23.50 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -15.21 | -15.21 | -14.97 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | -7.09 | -7.08 | -6.69 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | -14.95 | -14.84 | -13.76 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -18.03 | -18.02 | -17.50 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | -13.58 | -13.35 | -12.37 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | -11.56 | -11.53 | -11.31 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | -15.67 | -15.47 | -14.83 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | -18.18 | -17.90 | -17.28 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -14.49 | -14.45 | -14.16 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | -12.75 | -12.69 | -12.55 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | -21.69 | -21.54 | -21.03 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | -22.01 | -21.85 | -21.37 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | -9.66 | -9.47 | -7.33 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | -13.31 | -13.13 | -12.42 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -11.88 | -11.88 | -11.12 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -14.54 | -14.54 | -14.22 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | -32.30 | -31.98 | -30.71 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | -6.17 | -6.04 | -4.30 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | -4.49 | -4.49 | -4.08 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -25.33 | -25.22 | -24.40 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | -11.99 | -11.99 | -11.81 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | -8.50 | -8.50 | -8.09 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | -17.92 | -17.83 | -17.36 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | -21.18 | -20.98 | -20.64 | ||||
116 | s2 | s | -1 | 2 | 104.251 | -1.79 | -1.79 | -0.52 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -0.55 | -0.51 | 8.06 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -2.38 | -2.37 | -1.48 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | -10.58 | -10.58 | -10.44 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | -8.96 | -8.96 | -8.88 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | -22.43 | -22.22 | -21.89 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | -17.75 | -17.59 | -15.75 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -8.65 | -8.65 | -6.93 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | -5.16 | -5.15 | -4.90 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | -17.44 | -17.39 | -16.96 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | -5.37 | -5.36 | -5.02 | ||||
127 | s3 | s | -1 | 3 | 168.364 | -10.67 | -10.41 | -7.19 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -10.82 | -10.68 | -9.38 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | -15.89 | -15.27 | -9.11 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | -6.16 | -6.16 | -6.05 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -39.62 | -39.62 | -39.16 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | -15.55 | -15.43 | -14.72 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | -13.85 | -13.77 | -13.58 | ||||
134 | b2 | b | -1 | 2 | 67.459 | -11.79 | -11.79 | -11.03 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | -18.40 | -18.28 | -18.08 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | -14.52 | -14.32 | -13.78 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | -23.23 | -22.97 | -22.69 | ||||
138 | o3 | o | -1 | 3 | 147.428 | -31.85 | -31.81 | -31.46 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -30.44 | -30.44 | -30.04 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 1.26 | 1.38 | 3.03 | ||||||
MD | -9.09 | -8.87 | -8.11 | |||||||||||
MAD | 10.89 | 10.77 | 10.40 | |||||||||||
RMSD | 13.43 | 13.30 | 12.92 |