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 | |||
F2+ | flourine diatomic cation | rFF | 1.322 | 1.211 | -0.111 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.314 | -0.136 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.432 | 0.112 |
BeCl | beryllium monochloride | rBeCl | 1.797 | 1.655 | -0.142 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.265 | -0.135 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.849 | 0.547 |