Density functional: MPWKCIS1K
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 | -1.93 | -1.93 | -1.88 | ||||||
2 | alh3 | al | h | -1 | 1 | 3 | 213.169 | -4.07 | -3.85 | -2.74 | ||||
3 | alh | al | h | -1 | 1 | 1 | 73.570 | -2.99 | -2.99 | -2.36 | ||||
4 | sih4 | si | h | -1 | 1 | 4 | 324.945 | -4.57 | -3.96 | -2.75 | ||||
5 | bh3 | b | h | -1 | 1 | 3 | 281.287 | 2.75 | 2.89 | 3.40 | ||||
6 | bh | b | h | -1 | 1 | 1 | 84.995 | -2.96 | -2.95 | -2.70 | ||||
7 | ch2-trip | c | h | -1 | 1 | 2 | 190.745 | 4.48 | 4.51 | 4.84 | ||||
8 | sih | si | h | -1 | 1 | 1 | 73.921 | -1.46 | -1.46 | -0.95 | ||||
9 | si2h6 | si | h | -1 | 2 | 6 | 535.885 | -6.10 | -4.29 | 1.36 | ||||
10 | ch3 | c | h | -1 | 1 | 3 | 307.870 | 4.36 | 4.43 | 4.95 | ||||
11 | ch4 | c | h | -1 | 1 | 4 | 420.420 | 3.33 | 3.43 | 4.12 | ||||
12 | b2h6 | b | h | -1 | 2 | 6 | 607.023 | 8.17 | 9.34 | 11.15 | ||||
13 | sih3f | si | h | f | -1 | 1 | 3 | 1 | 382.753 | -10.99 | -10.03 | -8.97 | ||
14 | ph3 | p | h | -1 | 1 | 3 | 242.267 | -0.77 | -0.62 | 0.52 | ||||
15 | c2h6 | c | h | -1 | 2 | 6 | 713.080 | 6.27 | 7.32 | 8.67 | ||||
16 | propane | c | h | -1 | 3 | 8 | 1007.909 | 8.40 | 10.92 | 12.99 | ||||
17 | ch2-sing | c | h | -1 | 1 | 2 | 181.456 | -2.28 | -2.27 | -1.92 | ||||
18 | ch | c | h | -1 | 1 | 1 | 84.221 | -0.90 | -0.90 | -0.71 | ||||
19 | h2s | h | s | -1 | 2 | 1 | 183.913 | -0.52 | -0.49 | 0.22 | ||||
20 | hs | h | s | -1 | 1 | 1 | 87.731 | 0.68 | 0.68 | 1.03 | ||||
21 | c2h5f | c | h | f | -1 | 2 | 5 | 1 | 721.502 | 0.51 | 2.06 | 3.11 | ||
22 | ch3nh2 | c | n | h | -1 | 1 | 1 | 5 | 582.301 | 2.87 | 3.63 | 4.75 | ||
23 | ch3f | c | f | h | -1 | 1 | 1 | 3 | 422.959 | -2.33 | -1.79 | -1.42 | ||
24 | propene | c | h | -1 | 3 | 6 | 861.578 | 5.61 | 7.13 | 9.51 | ||||
25 | nh3 | n | h | -1 | 1 | 3 | 298.018 | 0.26 | 0.28 | 0.74 | ||||
26 | ethanol | c | o | h | -1 | 2 | 1 | 6 | 811.241 | 0.76 | 2.63 | 3.94 | ||
27 | ch3nh | c | n | h | -1 | 1 | 1 | 4 | 474.629 | 4.91 | 5.39 | 6.49 | ||
28 | c2h4 | c | h | -1 | 2 | 4 | 564.095 | 2.42 | 2.91 | 4.28 | ||||
29 | methanol | c | o | h | -1 | 1 | 1 | 4 | 513.501 | -1.75 | -1.08 | -0.42 | ||
30 | hcl | h | cl | -1 | 1 | 1 | 107.499 | -0.88 | -0.87 | -0.59 | ||||
31 | nh2 | n | h | -1 | 1 | 2 | 182.591 | 1.56 | 1.56 | 1.86 | ||||
32 | nh | n | h | -1 | 1 | 1 | 83.096 | 1.40 | 1.40 | 1.54 | ||||
33 | ch2nh2 | c | n | h | -1 | 1 | 1 | 4 | 482.276 | 4.96 | 5.45 | 6.58 | ||
34 | bhf2 | b | h | f | -1 | 1 | 1 | 2 | 410.973 | -7.83 | -7.23 | -6.93 | ||
35 | h2o | h | o | -1 | 2 | 1 | 232.974 | -4.14 | -4.14 | -3.92 | ||||
36 | hf | h | f | -1 | 1 | 1 | 141.640 | -4.77 | -4.77 | -4.70 | ||||
37 | ch2ch | c | h | -1 | 2 | 3 | 446.081 | 3.98 | 4.27 | 5.49 | ||||
38 | oh | o | h | -1 | 1 | 1 | 107.208 | -0.94 | -0.94 | -0.84 | ||||
39 | propyne | c | h | -1 | 3 | 4 | 705.605 | 2.14 | 2.84 | 5.06 | ||||
40 | acetaldehyde | c | o | h | -1 | 2 | 1 | 4 | 677.864 | -1.45 | -0.35 | 1.11 | ||
41 | allene | c | h | -1 | 3 | 4 | 704.100 | 4.33 | 4.98 | 7.37 | ||||
42 | sif4 | si | f | -1 | 1 | 4 | 577.780 | -31.07 | -29.76 | -28.33 | ||||
43 | bf3 | b | f | -1 | 1 | 3 | 470.973 | -12.67 | -12.25 | -11.61 | ||||
44 | c2h3f | c | f | h | -1 | 2 | 1 | 3 | 573.892 | -2.12 | -1.33 | -0.09 | ||
45 | oxirane | c | o | h | -1 | 2 | 1 | 4 | 651.526 | -0.27 | 0.81 | 2.08 | ||
46 | ch2f2 | c | f | h | -1 | 1 | 2 | 2 | 437.668 | -7.58 | -6.85 | -6.53 | ||
47 | alf3 | al | f | -1 | 1 | 3 | 430.967 | -24.01 | -23.49 | -22.11 | ||||
48 | bef2 | be | f | -1 | 1 | 2 | 309.099 | -9.40 | -9.21 | -8.71 | ||||
49 | ch2c | c | h | -1 | 2 | 2 | 359.934 | -0.76 | -0.64 | 0.55 | ||||
50 | n2h4 | h | n | -1 | 4 | 2 | 438.281 | -0.01 | 0.48 | 1.39 | ||||
51 | ch2nh | c | n | h | -1 | 1 | 1 | 3 | 439.441 | -1.69 | -1.42 | -0.36 | ||
52 | alf | al | f | -1 | 1 | 1 | 163.780 | -9.31 | -9.31 | -8.51 | ||||
53 | acetic | c | o | h | -1 | 2 | 2 | 4 | 804.017 | -5.41 | -3.70 | -2.02 | ||
54 | c2h2 | c | h | -1 | 2 | 2 | 405.525 | -2.54 | -2.36 | -1.36 | ||||
55 | h2co | h | c | o | -1 | 2 | 1 | 1 | 374.658 | -5.48 | -5.23 | -4.63 | ||
56 | h2cn | h | c | n | -1 | 2 | 1 | 1 | 343.749 | -0.00 | 0.12 | 1.02 | ||
57 | bf | b | f | -1 | 1 | 1 | 182.517 | -5.92 | -5.92 | -5.57 | ||||
58 | becl2 | be | cl | -1 | 1 | 2 | 225.274 | 0.57 | 1.16 | 4.05 | ||||
59 | t-hcoh | c | o | h | -1 | 1 | 1 | 2 | 322.477 | -5.65 | -5.50 | -4.83 | ||
60 | alcl3 | al | cl | -1 | 1 | 3 | 312.651 | -9.74 | -7.94 | -0.01 | ||||
61 | c-hcoh | c | o | h | -1 | 1 | 1 | 2 | 317.647 | -5.73 | -5.58 | -4.90 | ||
62 | alcl | al | cl | -1 | 1 | 1 | 122.618 | -4.45 | -4.43 | -0.59 | ||||
63 | ketene | c | o | h | -1 | 2 | 1 | 2 | 533.462 | -1.77 | -1.34 | 0.10 | ||
64 | sif | si | f | -1 | 1 | 1 | 142.710 | -7.79 | -7.79 | -7.12 | ||||
65 | formic | c | o | h | -1 | 1 | 2 | 2 | 501.899 | -8.61 | -7.99 | -7.15 | ||
66 | hcnh | c | n | h | -1 | 1 | 1 | 2 | 336.249 | -0.76 | -0.64 | 0.26 | ||
67 | glyoxal | c | o | h | -1 | 2 | 2 | 2 | 635.101 | -11.09 | -9.88 | -8.38 | ||
68 | hcof | c | o | f | h | -1 | 1 | 1 | 1 | 1 | 403.743 | -9.69 | -9.30 | -8.71 |
69 | nh2cl | n | cl | h | -1 | 1 | 1 | 2 | 248.059 | -2.70 | -2.44 | -1.20 | ||
70 | cf4 | c | f | -1 | 1 | 4 | 478.760 | -16.94 | -16.35 | -15.52 | ||||
71 | hccf | c | f | h | -1 | 2 | 1 | 1 | 398.472 | -5.14 | -4.82 | -3.83 | ||
72 | hcn | h | c | n | -1 | 1 | 1 | 1 | 313.418 | -7.62 | -7.53 | -6.88 | ||
73 | hnc | h | c | n | -1 | 1 | 1 | 1 | 298.203 | -5.23 | -5.16 | -4.41 | ||
74 | cch | c | h | -1 | 2 | 1 | 266.163 | -3.00 | -2.90 | -2.01 | ||||
75 | hco | h | c | o | -1 | 1 | 1 | 1 | 279.422 | -4.83 | -4.72 | -4.25 | ||
76 | co | c | o | -1 | 1 | 1 | 259.727 | -10.24 | -10.24 | -9.84 | ||||
77 | oxirene | c | o | h | -1 | 2 | 1 | 2 | 456.072 | -6.60 | -5.95 | -4.83 | ||
78 | f2co | c | o | f | -1 | 1 | 1 | 2 | 420.636 | -12.89 | -12.55 | -11.73 | ||
79 | hocn | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 410.066 | -8.98 | -8.62 | -7.67 |
80 | hooh | h | o | -1 | 2 | 2 | 269.089 | -11.21 | -10.99 | -10.64 | ||||
81 | t-n2h2 | h | n | -1 | 2 | 2 | 296.534 | -6.50 | -6.39 | -5.63 | ||||
82 | hnco | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 434.737 | -5.26 | -4.98 | -3.92 |
83 | c-n2h2 | h | n | -1 | 2 | 2 | 291.135 | -6.68 | -6.59 | -5.79 | ||||
84 | cf2 | c | f | -1 | 1 | 2 | 258.782 | -11.52 | -11.45 | -10.95 | ||||
85 | co2 | c | o | -1 | 1 | 2 | 390.141 | -10.14 | -10.03 | -9.28 | ||||
86 | fccf | c | f | -1 | 2 | 2 | 386.087 | -8.22 | -7.78 | -6.77 | ||||
87 | dioxirane | c | o | h | -1 | 1 | 2 | 2 | 410.029 | -13.44 | -12.88 | -12.15 | ||
88 | cf | c | f | -1 | 1 | 1 | 132.721 | -4.46 | -4.46 | -4.19 | ||||
89 | ssh | s | h | -1 | 2 | 1 | 165.128 | -0.38 | -0.17 | 2.88 | ||||
90 | hocl | h | o | cl | -1 | 1 | 1 | 1 | 166.229 | -7.75 | -7.66 | -6.85 | ||
91 | nccn | n | c | -1 | 2 | 2 | 502.037 | -13.53 | -13.14 | -11.19 | ||||
92 | n2 | n | -1 | 2 | 228.485 | -11.65 | -11.65 | -11.26 | ||||||
93 | n2h | n | h | -1 | 2 | 1 | 224.864 | -4.31 | -4.28 | -3.69 | ||||
94 | ocs | o | c | s | -1 | 1 | 1 | 1 | 335.747 | -7.33 | -7.15 | -5.21 | ||
95 | sio | si | o | -1 | 1 | 1 | 193.052 | -15.77 | -15.76 | -14.75 | ||||
96 | clcn | cl | c | n | -1 | 1 | 1 | 1 | 285.447 | -7.59 | -7.24 | -5.52 | ||
97 | hoo | h | o | -1 | 1 | 2 | 175.533 | -7.39 | -7.33 | -7.01 | ||||
98 | hcno | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 364.971 | -8.19 | -7.92 | -6.87 |
99 | honc | c | o | n | h | -1 | 1 | 1 | 1 | 1 | 350.149 | -9.37 | -8.94 | -7.97 |
100 | hno | h | n | o | -1 | 1 | 1 | 1 | 205.890 | -11.44 | -11.39 | -10.95 | ||
101 | hof | h | o | f | -1 | 1 | 1 | 1 | 158.653 | -12.77 | -12.69 | -12.48 | ||
102 | c-hono | h | n | o | -1 | 1 | 1 | 2 | 312.219 | -15.65 | -15.42 | -14.65 | ||
103 | t-hono | h | n | o | -1 | 1 | 1 | 2 | 312.649 | -16.12 | -15.90 | -15.14 | ||
104 | cs2 | c | s | -1 | 1 | 2 | 280.778 | -5.36 | -5.06 | -1.13 | ||||
105 | hnnn | h | n | -1 | 1 | 3 | 331.785 | -8.70 | -8.44 | -7.34 | ||||
106 | cs | c | s | -1 | 1 | 1 | 172.218 | -9.21 | -9.21 | -7.76 | ||||
107 | cn | c | n | -1 | 1 | 1 | 181.350 | -11.81 | -11.81 | -11.27 | ||||
108 | so3 | s | o | -1 | 1 | 3 | 346.943 | -24.07 | -23.57 | -21.35 | ||||
109 | ccl2 | c | cl | -1 | 1 | 2 | 177.357 | -5.35 | -5.13 | -1.95 | ||||
110 | bn3pi | b | n | -1 | 1 | 1 | 105.815 | -0.08 | -0.08 | 0.64 | ||||
111 | so2 | s | o | -1 | 1 | 2 | 260.621 | -20.64 | -20.46 | -19.01 | ||||
112 | no | n | o | -1 | 1 | 1 | 152.745 | -9.06 | -9.06 | -8.78 | ||||
113 | so | s | o | -1 | 1 | 1 | 126.465 | -6.65 | -6.64 | -5.92 | ||||
114 | n2o | n | o | -1 | 2 | 1 | 270.849 | -13.18 | -13.03 | -12.29 | ||||
115 | c-hooo | h | o | -1 | 1 | 3 | 233.089 | -18.85 | -18.53 | -18.03 | ||||
116 | s2 | s | -1 | 2 | 104.251 | -1.05 | -1.04 | 1.64 | ||||||
117 | p4 | p | -1 | 4 | 290.578 | -3.33 | -3.27 | 15.59 | ||||||
118 | cl2 | cl | -1 | 2 | 59.750 | -3.81 | -3.79 | -2.04 | ||||||
119 | o2 | o | -1 | 2 | 120.824 | -6.96 | -6.96 | -6.74 | ||||||
120 | f2 | f | -1 | 2 | 39.042 | -15.81 | -15.80 | -15.69 | ||||||
121 | t-hooo | h | o | -1 | 1 | 3 | 233.297 | -20.56 | -20.27 | -19.75 | ||||
122 | s2o | s | o | -1 | 2 | 1 | 208.781 | -15.82 | -15.56 | -11.92 | ||||
123 | p2 | p | -1 | 2 | 117.593 | -9.81 | -9.81 | -5.98 | ||||||
124 | clf | cl | f | -1 | 1 | 1 | 62.800 | -8.41 | -8.41 | -7.99 | ||||
125 | no2 | n | o | -1 | 1 | 2 | 227.882 | -13.38 | -13.30 | -12.64 | ||||
126 | clo | cl | o | -1 | 1 | 1 | 65.447 | -5.59 | -5.59 | -4.99 | ||||
127 | s3 | s | -1 | 3 | 168.364 | -10.87 | -10.45 | -4.02 | ||||||
128 | cl2o | cl | o | -1 | 2 | 1 | 101.457 | -13.27 | -13.05 | -10.75 | ||||
129 | s4-c2v | s | -1 | 4 | 234.348 | -18.66 | -17.66 | -5.69 | ||||||
130 | of | o | f | -1 | 1 | 1 | 53.075 | -9.13 | -9.13 | -8.98 | ||||
131 | c2 | c | -1 | 2 | 147.023 | -37.70 | -37.69 | -36.91 | ||||||
132 | oclo | o | cl | -1 | 2 | 1 | 128.120 | -14.80 | -14.60 | -13.39 | ||||
133 | f2o | f | o | -1 | 2 | 1 | 93.780 | -21.49 | -21.36 | -21.09 | ||||
134 | b2 | b | -1 | 2 | 67.459 | -6.77 | -6.77 | -5.29 | ||||||
135 | fo2 | f | o | -1 | 1 | 2 | 134.721 | -21.69 | -21.49 | -21.19 | ||||
136 | cloo | cl | o | -1 | 1 | 2 | 126.385 | -21.98 | -21.64 | -20.76 | ||||
137 | foof | f | o | -1 | 2 | 2 | 152.369 | -34.27 | -33.87 | -33.45 | ||||
138 | o3 | o | -1 | 3 | 147.428 | -34.01 | -33.94 | -33.41 | ||||||
139 | bn | b | n | -1 | 1 | 1 | 105.239 | -27.37 | -27.36 | -26.65 | ||||
140 | be2 | be | -1 | 2 | 2.669 | 2.22 | 2.42 | 5.65 | ||||||
MD | -7.08 | -6.74 | -5.38 | |||||||||||
MAD | 8.17 | 8.07 | 7.54 | |||||||||||
RMSD | 11.00 | 10.84 | 10.31 |