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 | |||
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.183 | 0.104 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.104 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.104 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.300 | 0.092 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.660 | 0.065 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.467 | 0.055 |