Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/6-31G*
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.832 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeCl+ | beryllium monochloride cation | 1.721 |
Highest value | BeCl- | beryllium monochloride anion | 2.035 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BeCl- | beryllium monochloride anion | 2.035 | 1 | 2 |
BeCl | beryllium monochloride | 1.810 | 1 | 2 |
BeCl+ | beryllium monochloride cation | 1.721 | 1 | 2 |
BeCl2 | Beryllium chloride | 1.799 | 1 | 2 |
1.799 | 1 | 3 |