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 | |||
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.619 | 0.089 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.416 | 0.063 |
AlI | Aluminum monoiodide | rAlI | 2.537 | 2.597 | 0.060 |
CH2FI | fluoroiodomethane | rCI | 2.140 | 2.198 | 0.058 |
NaI | Sodium Iodide | rNaI | 2.711 | 2.770 | 0.058 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.257 | 0.055 |
XeF4 | Xenon tetrafluoride | rFXe | 1.935 | 1.990 | 0.055 |
XeF2 | Xenon difluoride | rFXe | 1.974 | 2.027 | 0.053 |
C2H5I | Ethyl iodide | rCI | 2.151 | 2.203 | 0.052 |
I2 | Iodine diatomic | rII | 2.665 | 2.716 | 0.051 |