Density functional: BLYP
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 | -0.75 | -0.75 | -0.69 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -0.25 | -0.06 | 0.76 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -1.68 | -1.68 | -1.22 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -0.95 | -0.44 | 0.61 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 2.46 | 2.59 | 3.12 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -2.59 | -2.59 | -2.34 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | -1.50 | -1.47 | -1.11 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -0.08 | -0.08 | 0.32 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -4.86 | -3.31 | 0.05 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | -2.25 | -2.20 | -1.62 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | -5.56 | -5.48 | -4.69 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | -2.30 | -1.30 | 0.52 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -9.66 | -8.86 | -7.99 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -1.26 | -1.14 | -0.10 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | -12.47 | -11.57 | -9.98 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | -20.28 | -18.10 | -15.65 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -5.25 | -5.24 | -4.86 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | -1.48 | -1.48 | -1.28 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -6.01 | -5.98 | -5.33 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | -1.75 | -1.75 | -1.44 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | -20.71 | -19.39 | -18.06 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | -13.77 | -13.13 | -11.78 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | -13.61 | -13.16 | -12.64 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | -21.01 | -19.69 | -17.22 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | -7.79 | -7.77 | -7.24 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | -25.38 | -23.76 | -22.13 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | -8.50 | -8.10 | -6.85 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | -13.83 | -13.41 | -11.98 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -18.00 | -17.43 | -16.58 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -5.25 | -5.25 | -4.98 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | -2.59 | -2.58 | -2.25 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 0.51 | 0.51 | 0.66 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | -10.37 | -9.96 | -8.70 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -16.03 | -15.53 | -15.18 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -13.04 | -13.04 | -12.79 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -10.03 | -10.03 | -9.95 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | -11.23 | -10.98 | -9.77 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -5.06 | -5.06 | -4.95 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | -23.28 | -22.67 | -20.57 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | -25.91 | -24.95 | -23.39 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | -21.35 | -20.77 | -18.53 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -40.00 | -38.90 | -37.84 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -25.09 | -24.74 | -24.12 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | -22.28 | -21.59 | -20.30 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | -27.31 | -26.40 | -24.98 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | -22.31 | -21.70 | -21.21 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -31.48 | -31.05 | -30.15 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -14.40 | -14.24 | -13.81 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | -13.32 | -13.21 | -12.09 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | -15.35 | -14.94 | -13.83 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | -15.84 | -15.61 | -14.49 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -11.56 | -11.56 | -11.04 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -38.72 | -37.22 | -35.41 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -17.45 | -17.29 | -16.37 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | -19.53 | -19.32 | -18.67 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | -11.12 | -11.02 | -10.11 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -10.92 | -10.91 | -10.62 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | -6.00 | -5.51 | -3.73 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -18.65 | -18.52 | -17.82 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -20.80 | -19.30 | -15.57 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -18.79 | -18.67 | -17.96 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -8.11 | -8.09 | -6.30 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | -26.42 | -26.04 | -24.68 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -9.27 | -9.26 | -8.78 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | -31.85 | -31.33 | -30.40 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | -14.01 | -13.91 | -13.01 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | -40.67 | -39.64 | -38.13 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | -28.43 | -28.11 | -27.46 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | -14.23 | -14.01 | -12.88 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -40.58 | -40.08 | -39.16 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | -25.28 | -25.00 | -24.09 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -19.64 | -19.56 | -18.94 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -16.69 | -16.63 | -15.92 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -17.57 | -17.49 | -16.70 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | -17.81 | -17.71 | -17.24 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -21.40 | -21.40 | -21.05 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | -32.78 | -32.23 | -31.13 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | -36.55 | -36.28 | -35.45 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -30.94 | -30.64 | -29.71 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -27.24 | -27.06 | -26.62 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | -19.48 | -19.38 | -18.57 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | -28.38 | -28.14 | -27.12 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | -19.76 | -19.69 | -18.84 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | -24.69 | -24.63 | -24.13 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | -33.24 | -33.15 | -32.45 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | -33.23 | -32.85 | -31.94 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | -37.86 | -37.39 | -36.57 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | -10.96 | -10.96 | -10.70 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | -11.00 | -10.83 | -8.93 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -19.39 | -19.31 | -18.60 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | -39.93 | -39.59 | -37.91 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -21.39 | -21.39 | -21.03 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | -15.17 | -15.14 | -14.55 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | -28.97 | -28.83 | -27.39 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -21.32 | -21.32 | -20.63 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | -26.14 | -25.84 | -24.52 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | -21.37 | -21.33 | -20.97 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | -33.92 | -33.69 | -32.69 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | -30.88 | -30.52 | -29.57 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -25.22 | -25.17 | -24.71 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | -24.72 | -24.65 | -24.40 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | -39.75 | -39.56 | -38.74 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | -40.20 | -40.01 | -39.22 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | -26.22 | -25.97 | -23.41 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | -31.78 | -31.56 | -30.45 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -20.27 | -20.27 | -19.28 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -24.13 | -24.13 | -23.66 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | -55.23 | -54.81 | -53.02 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | -22.34 | -22.16 | -19.97 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | -46.26 | -46.26 | -45.69 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -41.36 | -41.22 | -40.08 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | -20.53 | -20.53 | -20.25 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | -16.52 | -16.52 | -15.96 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | -37.65 | -37.52 | -36.80 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | -43.00 | -42.74 | -42.16 | ||||
116 | s2 | s | -1 | 2 | 104.251 | -10.99 | -10.99 | -9.46 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -31.10 | -31.04 | -21.21 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -11.64 | -11.63 | -10.52 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | -21.04 | -21.04 | -20.82 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | -24.43 | -24.42 | -24.30 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | -44.85 | -44.60 | -44.03 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | -36.93 | -36.71 | -34.44 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -14.16 | -14.16 | -12.17 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | -15.45 | -15.44 | -15.09 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | -38.77 | -38.71 | -38.05 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | -15.05 | -15.05 | -14.56 | ||||
127 | s3 | s | -1 | 3 | 168.364 | -31.55 | -31.21 | -27.51 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -27.83 | -27.64 | -25.99 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | -49.45 | -48.63 | -41.67 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | -18.07 | -18.07 | -17.91 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -55.70 | -55.70 | -55.06 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | -38.91 | -38.75 | -37.75 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | -38.10 | -38.00 | -37.69 | ||||
134 | b2 | b | -1 | 2 | 67.459 | -20.85 | -20.84 | -19.87 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | -41.20 | -41.04 | -40.70 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | -33.35 | -33.07 | -32.33 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | -62.69 | -62.36 | -61.87 | ||||
138 | o3 | o | -1 | 3 | 147.428 | -62.76 | -62.71 | -62.18 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -40.41 | -40.41 | -39.84 | ||||
140 | be2 | be | -1 | 2 | 2.669 | -1.87 | -1.71 | 0.27 | ||||||
MD | -21.46 | -21.17 | -20.11 | |||||||||||
MAD | 21.50 | 21.22 | 20.20 | |||||||||||
RMSD | 25.52 | 25.25 | 24.29 |