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 | |||
KH | Potassium hydride | rKH | 2.243 | 2.386 | 0.144 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.216 | -0.106 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.801 | 0.207 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.319 | -0.131 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.467 | 0.147 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.172 | 0.170 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.273 | -0.127 |
CaC | Calcium monocarbide | rCCa | 2.302 | 3.752 | 1.450 |