Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/STO-3G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
2.80 | 2.85 | 2.90 | 2.95 | 3.00 | 3.05 | 3.10 | 3.15 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.965 | 0.132 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaK | Sodium Potassium | 2.833 |
Highest value | NaK+ | Sodium Potassium diatomic cation | 3.097 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaK | Sodium Potassium | 2.833 | 1 | 2 |
NaK+ | Sodium Potassium diatomic cation | 3.097 | 1 | 2 |