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 | 3.413 | 0.334 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.675 | 0.080 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.147 | -0.065 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.147 | -0.065 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.046 | 0.058 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.485 | 0.053 |
C2H2 | Acetylene | rCC | 1.203 | 1.256 | 0.053 |