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) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.204 | 0.217 |
ICl | Iodine monochloride | rClI | 2.321 | 2.497 | 0.176 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.596 | 0.164 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.630 | 0.161 |
IF | Iodine monofluoride | rFI | 1.910 | 2.018 | 0.109 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.980 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.138 | -0.074 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.138 | -0.074 |
BF | Boron monofluoride | rBF | 1.267 | 1.340 | 0.073 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.270 | 0.062 |
O2+ | diatomic oxygen cation | rOO | 1.116 | 1.174 | 0.058 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.328 | 0.054 |