Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.430 | 0.043 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeO | beryllium oxide | 1.342 |
Highest value | BeCO3 | Beryllium Carbonate | 1.479 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BeO | beryllium oxide | 1.342 | 1 | 2 |
BeO+ | Beryllium monoxide cation | 1.433 | 1 | 2 |
BeOH | beryllium monohydroxide | 1.408 | 1 | 2 |
Be(OH)2 | Beryllium hydroxide | 1.436 | 1 | 2 |
1.436 | 1 | 3 | ||
BeCO3 | Beryllium Carbonate | 1.479 | 3 | 4 |
1.479 | 3 | 5 |