Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULL/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.755 | 0.051 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Li3N | trilithium nitride | 1.730 |
Highest value | LiN | Lithium Nitride | 1.857 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
LiN | Lithium Nitride | 1.857 | 1 | 2 |
LiNH2 | lithium amide | 1.730 | 1 | 2 |
Li3N | trilithium nitride | 1.730 | 1 | 2 |
1.730 | 1 | 3 | ||
1.730 | 1 | 4 |