Density functional: B1LYP
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 | -0.33 | -0.33 | -0.27 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -2.73 | -2.48 | -1.21 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -1.73 | -1.72 | -1.01 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -4.15 | -3.47 | -1.98 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 0.89 | 1.05 | 1.71 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -2.34 | -2.34 | -2.02 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | -1.11 | -1.07 | -0.64 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | 0.04 | 0.05 | 0.64 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -10.47 | -8.42 | -2.52 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | -1.53 | -1.45 | -0.77 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -4.61 | -4.50 | -3.59 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | -4.64 | -3.32 | -0.96 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -9.27 | -8.19 | -6.89 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -0.70 | -0.53 | 0.87 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -10.71 | -9.51 | -7.64 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -17.88 | -15.01 | -12.07 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -3.48 | -3.47 | -3.01 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | -0.16 | -0.16 | 0.09 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -4.65 | -4.61 | -3.74 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | -0.91 | -0.91 | -0.48 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | -14.16 | -12.40 | -10.86 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -7.25 | -6.39 | -4.83 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | -7.77 | -7.17 | -6.60 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -15.06 | -13.32 | -10.18 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | -2.21 | -2.18 | -1.58 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -17.45 | -15.32 | -13.41 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | -2.25 | -1.71 | -0.23 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | -8.74 | -8.18 | -6.39 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -10.72 | -9.96 | -9.00 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -4.11 | -4.11 | -3.76 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 1.98 | 1.99 | 2.37 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 3.30 | 3.30 | 3.47 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | -2.96 | -2.41 | -0.90 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -8.97 | -8.30 | -7.87 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -6.95 | -6.94 | -6.65 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -5.54 | -5.54 | -5.45 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | -5.54 | -5.22 | -3.66 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -1.47 | -1.47 | -1.34 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | -14.01 | -13.20 | -10.42 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | -14.10 | -12.84 | -10.89 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | -10.92 | -10.17 | -7.18 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -29.59 | -28.12 | -26.42 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -14.71 | -14.24 | -13.42 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | -11.82 | -10.91 | -9.28 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | -15.96 | -14.74 | -13.01 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | -11.95 | -11.13 | -10.60 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -21.30 | -20.71 | -19.20 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -5.53 | -5.32 | -4.71 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | -6.32 | -6.18 | -4.70 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | -3.47 | -2.91 | -1.64 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | -5.61 | -5.30 | -3.92 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -6.78 | -6.78 | -5.93 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -21.20 | -19.23 | -16.95 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -9.08 | -8.87 | -7.64 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | -8.58 | -8.30 | -7.51 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | -1.37 | -1.24 | -0.09 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -5.54 | -5.54 | -5.13 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -5.33 | -4.67 | -1.54 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -8.67 | -8.50 | -7.63 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -22.44 | -20.44 | -12.75 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -8.50 | -8.34 | -7.45 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -7.19 | -7.17 | -3.59 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | -10.46 | -9.96 | -8.15 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -4.07 | -4.07 | -3.32 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | -14.61 | -13.93 | -12.78 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | -2.13 | -2.00 | -0.86 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | -18.44 | -17.07 | -15.09 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | -12.28 | -11.84 | -11.04 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | -5.49 | -5.20 | -3.68 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -22.98 | -22.32 | -21.18 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | -11.32 | -10.96 | -9.73 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -6.63 | -6.53 | -5.72 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -5.06 | -4.98 | -4.05 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -8.97 | -8.85 | -7.78 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | -5.51 | -5.37 | -4.77 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -9.93 | -9.93 | -9.45 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | -15.10 | -14.36 | -12.91 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | -16.58 | -16.20 | -15.14 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -11.19 | -10.79 | -9.58 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -10.80 | -10.56 | -10.07 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | -3.43 | -3.30 | -2.32 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | -7.66 | -7.34 | -6.00 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | -3.32 | -3.22 | -2.20 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | -10.81 | -10.72 | -10.09 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | -12.67 | -12.54 | -11.61 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | -13.72 | -13.22 | -11.96 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | -16.59 | -15.97 | -14.97 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | -2.78 | -2.78 | -2.44 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | -5.81 | -5.57 | -2.35 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -8.97 | -8.87 | -7.89 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | -11.50 | -11.05 | -8.68 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -5.26 | -5.26 | -4.79 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | 0.98 | 1.01 | 1.76 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | -11.51 | -11.31 | -9.09 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -9.97 | -9.97 | -8.86 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | -10.29 | -9.89 | -7.87 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | -5.22 | -5.16 | -4.73 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | -7.85 | -7.54 | -6.22 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | -9.94 | -9.46 | -8.20 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -7.31 | -7.25 | -6.68 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | -8.48 | -8.38 | -8.09 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | -11.75 | -11.49 | -10.49 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | -11.68 | -11.43 | -10.44 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | -11.70 | -11.37 | -7.03 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | -2.04 | -1.74 | -0.32 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -10.62 | -10.62 | -9.03 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -7.88 | -7.88 | -7.23 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | -27.25 | -26.69 | -24.06 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | -12.08 | -11.84 | -8.28 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | 1.94 | 1.95 | 2.78 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -18.89 | -18.70 | -17.01 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | -3.92 | -3.92 | -3.56 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | -4.61 | -4.61 | -3.77 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | -6.83 | -6.67 | -5.73 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | -11.27 | -10.91 | -10.22 | ||||
116 | s2 | s | -1 | 2 | 104.251 | -4.25 | -4.25 | -1.52 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -19.62 | -19.55 | -1.03 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -6.95 | -6.94 | -5.06 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | -3.81 | -3.81 | -3.54 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | -7.72 | -7.71 | -7.57 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | -11.81 | -11.48 | -10.79 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | -17.11 | -16.82 | -12.96 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -5.40 | -5.40 | -1.66 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | -6.05 | -6.05 | -5.54 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | -7.29 | -7.20 | -6.36 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | -3.87 | -3.87 | -3.16 | ||||
127 | s3 | s | -1 | 3 | 168.364 | -15.94 | -15.47 | -8.77 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -11.80 | -11.55 | -8.92 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | -25.34 | -24.23 | -11.59 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | -3.10 | -3.10 | -2.90 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -34.49 | -34.49 | -33.56 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | -12.98 | -12.77 | -11.32 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | -10.27 | -10.13 | -9.76 | ||||
134 | b2 | b | -1 | 2 | 67.459 | -11.18 | -11.17 | -9.58 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | -10.44 | -10.23 | -9.81 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | -8.85 | -8.47 | -7.39 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | -15.09 | -14.64 | -14.05 | ||||
138 | o3 | o | -1 | 3 | 147.428 | -21.44 | -21.36 | -20.69 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -19.43 | -19.43 | -18.59 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 0.50 | 0.72 | 4.17 | ||||||
MD | -9.02 | -8.63 | -7.06 | |||||||||||
MAD | 9.15 | 8.78 | 7.32 | |||||||||||
RMSD | 11.17 | 10.72 | 9.22 |