Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.60 | 1.60 | 1.60 | 1.60 | 1.61 | 1.61 | 1.61 | 1.61 | 1.61 | 1.62 | 1.62 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.607 | 0.008 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeN+ | Beryllium mononitride cation | 1.598 |
Highest value | BeN | Beryllium mononitride | 1.615 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BeN | Beryllium mononitride | 1.615 | 1 | 2 |
BeN+ | Beryllium mononitride cation | 1.598 | 1 | 2 |