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/LANL2DZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.11 | 2.11 | 2.11 | 2.11 | 2.11 | 2.11 | 2.11 | 2.11 | 2.12 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.110 | 0.003 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaF2 | Calcium difluoride | 2.108 |
Highest value | CaF | Calcium monofluoride | 2.114 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CaF | Calcium monofluoride | 2.114 | 1 | 2 |
CaF2 | Calcium difluoride | 2.108 | 1 | 2 |
2.108 | 1 | 3 |