Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/6-31G*
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
2.04 | 2.04 | 2.05 | 2.05 | 2.05 | 2.05 | 2.05 | 2.06 | 2.06 | 2.06 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.053 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaF | Calcium monofluoride | 2.044 |
Highest value | CaF2 | Calcium difluoride | 2.058 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CaF | Calcium monofluoride | 2.044 | 1 | 2 |
CaF2 | Calcium difluoride | 2.058 | 1 | 2 |
2.058 | 1 | 3 |