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 | 3.398 | 0.319 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.142 | -0.070 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.142 | -0.070 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.496 | 0.064 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.658 | 0.063 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.051 | 0.063 |
C2H2 | Acetylene | rCC | 1.203 | 1.253 | 0.050 |