Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM3
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.380 | 0.277 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | O2+ | diatomic oxygen cation | 1.113 |
Highest value | O3H+ | protonated ozone | 2.161 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.534 | 1 | 2 |
O2- | oxygen diatomic anion | 1.259 | 1 | 2 |
O2+ | diatomic oxygen cation | 1.113 | 1 | 2 |
HO2 | Hydroperoxy radical | 1.266 | 1 | 2 |
HO2+ | Hydroperoxy cation | 1.205 | 1 | 2 |
H2OO | water oxide | 1.667 | 1 | 2 |
LiO2 | Lithium dioxide | 1.285 | 2 | 3 |
NaO2 | Sodium superoxide | 1.270 | 2 | 3 |
FOO | Dioxygen monofluoride radical | 1.169 | 1 | 2 |
FOO+ | Fluorine dioxide cation | 1.154 | 1 | 2 |
O3H+ | protonated ozone | 1.154 | 1 | 2 |
2.161 | 1 | 3 | ||
CH2O2 | Dioxirane | 1.613 | 4 | 5 |
HOONO2 | peroxy nitric acid | 1.471 | 2 | 3 |