Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
QCISD(T)/aug-cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.91 | 1.92 | 1.93 | 1.94 | 1.95 | 1.96 | 1.97 | 1.98 | 1.99 | 2.00 | 2.01 | 2.02 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.945 | 0.041 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PPO | Phosphorus oxide phosphide | 1.914 |
Highest value | P2- | phosphorus diatomic anion | 2.002 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
P2- | phosphorus diatomic anion | 2.002 | 1 | 2 |
P2 | Phosphorus diatomic | 1.917 | 1 | 2 |
PPO | Phosphorus oxide phosphide | 1.914 | 1 | 2 |