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 | |||
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.104 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.104 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.104 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.109 | -0.104 |
I2 | Iodine diatomic | rII | 2.665 | 2.746 | 0.081 |
I2 | Iodine diatomic | rII | 2.665 | 2.746 | 0.081 |
ICl | Iodine monochloride | rClI | 2.321 | 2.392 | 0.072 |
IF | Iodine monofluoride | rFI | 1.910 | 1.979 | 0.069 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.533 | 0.064 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.052 | 0.064 |