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) | ||
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Experimental | Calculated | Difference | |||
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.978 | -1.005 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.237 | -0.213 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.423 | 0.103 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.281 | 0.241 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.091 | -0.149 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.239 | -0.161 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.110 | -0.110 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.056 | 0.165 |