Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/aug-cc-pVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.49 | 1.50 | 1.51 | 1.52 | 1.53 | 1.54 | 1.55 | 1.56 | 1.57 | 1.58 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.523 | 0.028 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PN+ | phosphorus nitride cation | 1.500 |
Highest value | PN- | phosphorus nitride anion | 1.564 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PN- | phosphorus nitride anion | 1.564 | 1 | 2 |
PN | Phosphorus mononitride | 1.507 | 1 | 2 |
PN+ | phosphorus nitride cation | 1.500 | 1 | 2 |