Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/STO-3G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.64 | 1.65 | 1.66 | 1.67 | 1.68 | 1.69 | 1.70 | 1.71 | 1.72 | 1.73 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.683 | 0.034 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeN | Beryllium mononitride | 1.649 |
Highest value | BeN+ | Beryllium mononitride cation | 1.718 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BeN | Beryllium mononitride | 1.649 | 1 | 2 |
BeN+ | Beryllium mononitride cation | 1.718 | 1 | 2 |