Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/aug-cc-pVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.23 | 1.23 | 1.24 | 1.24 | 1.25 | 1.25 | 1.26 | 1.26 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.241 | 0.010 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3OO+ | methylperoxy cation | 1.229 |
Highest value | O2 | Oxygen diatomic | 1.254 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2 | Oxygen diatomic | 1.254 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.241 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.229 | 2 | 3 |