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/Def2TZVPP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.374 | 0.050 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeH+ | beryllium monohydride cation | 1.323 |
Highest value | BeH- | berylium monohydride anion | 1.453 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BeH- | berylium monohydride anion | 1.453 | 1 | 2 |
BeH | beryllium monohydride | 1.348 | 1 | 2 |
BeH+ | beryllium monohydride cation | 1.323 | 1 | 2 |
BeH2 | beryllium dihydride | 1.329 | 1 | 2 |
1.329 | 1 | 3 | ||
BeH2+ | Beryllium dihydride cation | 1.419 | 1 | 2 |
1.419 | 1 | 3 |