Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/6-311G**
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.868 | 0.203 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiH | Lithium Hydride | 1.600 |
Highest value | LiH+ | lithium hydride cation | 2.229 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
LiH | Lithium Hydride | 1.600 | 1 | 2 |
LiH+ | lithium hydride cation | 2.229 | 1 | 2 |
LiBH4 | Lithium borohydride | 1.836 | 1 | 4 |
1.836 | 1 | 5 | ||
1.836 | 1 | 6 |