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 | |||
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.476 | 0.146 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.333 | 0.126 |
CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.081 | 0.105 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.216 | 0.213 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.636 | 0.199 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.190 | 0.111 |