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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.436 | 0.106 |
KH | Potassium hydride | rKH | 2.243 | 2.367 | 0.124 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.421 | 0.214 |
O2- | oxygen diatomic anion | rOO | 1.350 | 1.476 | 0.126 |
HeH+ | Helium hydride cation | rHHe | 0.790 | 0.904 | 0.114 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.200 | -0.250 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.523 | 0.203 |
NBr | nitrogen monobromide | rNBr | 1.765 | 1.874 | 0.109 |
HNO | Nitrosyl hydride | rNO | 1.209 | 1.329 | 0.120 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.186 | 0.183 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.632 | 0.195 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.824 | 0.106 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.174 | -0.226 |