Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/6-311G**
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1.98 | 1.98 | 1.99 | 1.99 | 2.00 | 2.00 | 2.01 | 2.01 | 2.02 | 2.02 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.004 | 0.015 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaF | Calcium monofluoride | 1.983 |
Highest value | CaF2 | Calcium difluoride | 2.015 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CaF | Calcium monofluoride | 1.983 | 1 | 2 |
CaF2 | Calcium difluoride | 2.015 | 1 | 2 |
2.015 | 1 | 3 |