Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pVQZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.43 | 2.44 | 2.45 | 2.46 | 2.47 | 2.48 | 2.49 | 2.50 | 2.51 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.456 | 0.031 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Na2S | Sodium sulfide | 2.434 |
Highest value | NaS | Sodium sulfide | 2.499 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaS | Sodium sulfide | 2.499 | 1 | 2 |
2.434 | 1 | 2 | ||
2.434 | 1 | 3 |