Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | 2.45 | 2.50 | 2.55 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.188 | 0.161 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Li2S | dilithium sulfide | 2.070 |
Highest value | LiS+ | Lithium sulfide cation | 2.460 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
LiS | Lithium monosulfide | 2.151 | 1 | 2 |
LiS+ | Lithium sulfide cation | 2.460 | 1 | 2 |
Li2S | dilithium sulfide | 2.070 | 1 | 2 |
2.070 | 1 | 3 |