Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/aug-cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.796 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeCl+ | beryllium monochloride cation | 1.713 |
Highest value | BeCl- | beryllium monochloride anion | 1.899 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BeCl- | beryllium monochloride anion | 1.899 | 1 | 2 |
BeCl+ | beryllium monochloride cation | 1.713 | 1 | 2 |
BeCl2 | Beryllium chloride | 1.785 | 1 | 2 |
1.785 | 1 | 3 |