Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
MP2=FULL/6-311G*
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.98 | 1.98 | 1.99 | 1.99 | 2.00 | 2.00 | 2.01 | 2.01 | 2.02 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.004 | 0.016 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaF | Calcium monofluoride | 1.982 |
Highest value | CaF2 | Calcium difluoride | 2.015 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CaF | Calcium monofluoride | 1.982 | 1 | 2 |
CaF2 | Calcium difluoride | 2.015 | 1 | 2 |
2.015 | 1 | 3 |