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 > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
N2 | Nitrogen diatomic | rNN | 1.213 | 1.095 | -0.117 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.095 | -0.117 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.165 | 0.086 |
CuCl | Copper monochloride | rCuCl | 2.051 | 2.110 | 0.059 |
Cu2 | Copper diatomic | rCuCu | 2.220 | 2.273 | 0.053 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.490 | 0.053 |