Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/3-21G*
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.600 | 0.059 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PN+ | phosphorus nitride cation | 1.489 |
Highest value | N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 1.638 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PN- | phosphorus nitride anion | 1.586 | 1 | 2 |
PN | Phosphorus mononitride | 1.501 | 1 | 2 |
PN+ | phosphorus nitride cation | 1.489 | 1 | 2 |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 1.638 | 1 | 4 |
1.638 | 1 | 6 | ||
1.638 | 2 | 4 | ||
1.638 | 2 | 5 | ||
1.638 | 3 | 5 | ||
1.638 | 3 | 6 |