Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B2PLYP=FULLultrafine/cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.384 | 0.147 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.131 |
Highest value | O2-- | dioxygen dianion | 1.628 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.628 | 1 | 2 |
O2 | Oxygen diatomic | 1.214 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.452 | 1 | 2 |
H2OO | water oxide | 1.537 | 1 | 2 |
LiO2 | Lithium dioxide | 1.357 | 2 | 3 |
NaO2 | Sodium superoxide | 1.361 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.131 | 1 | 2 |
BrOO | Bromine dioxide | 1.248 | 2 | 3 |
CH2O2 | Dioxirane | 1.508 | 4 | 5 |
HOONO2 | peroxy nitric acid | 1.403 | 2 | 3 |