Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.94 | 1.95 | 1.96 | 1.97 | 1.98 | 1.99 | 2.00 | 2.01 | 2.02 | 2.03 | 2.04 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.971 | 0.041 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PPO | Phosphorus oxide phosphide | 1.942 |
Highest value | P2- | phosphorus diatomic anion | 2.029 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
P2- | phosphorus diatomic anion | 2.029 | 1 | 2 |
P2 | Phosphorus diatomic | 1.942 | 1 | 2 |
PPO | Phosphorus oxide phosphide | 1.942 | 1 | 2 |