Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/STO-3G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.589 | 0.138 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeN- | Beryllium mononitride anion | 1.399 |
Highest value | BeN+ | Beryllium mononitride cation | 1.721 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BeN- | Beryllium mononitride anion | 1.399 | 1 | 2 |
BeN | Beryllium mononitride | 1.648 | 1 | 2 |
BeN+ | Beryllium mononitride cation | 1.721 | 1 | 2 |