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 | 2.270 | -0.809 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.113 | -0.100 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.113 | -0.100 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.300 | 0.093 |
ICl | Iodine monochloride | rClI | 2.321 | 2.389 | 0.068 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.045 | 0.057 |
HF | Hydrogen fluoride | rHF | 0.917 | 0.969 | 0.052 |