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 | 2.625 | 0.095 |
XeF4 | Xenon tetrafluoride | rFXe | 1.935 | 2.011 | 0.076 |
XeF2 | Xenon difluoride | rFXe | 1.974 | 2.049 | 0.074 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.426 | 0.074 |
I2 | Iodine diatomic | rII | 2.665 | 2.739 | 0.074 |
C2H5I | Ethyl iodide | rCI | 2.151 | 2.222 | 0.071 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.540 | 0.071 |
CH2FI | fluoroiodomethane | rCI | 2.140 | 2.211 | 0.071 |
GeBr4 | Germanium tetrabromide | rGeBr | 2.272 | 2.343 | 0.071 |
SbCl3 | Antimony Trichloride | rSbCl | 2.333 | 2.402 | 0.069 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.349 | 0.068 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.270 | 0.068 |
AlI | Aluminum monoiodide | rAlI | 2.537 | 2.605 | 0.068 |
ICl | Iodine monochloride | rClI | 2.321 | 2.387 | 0.066 |
SiI4 | silicon tetraiodide | rSiI | 2.432 | 2.498 | 0.066 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.202 | 0.066 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.228 | 0.064 |
CH2ClI | chloroiodomethane | rCI | 2.137 | 2.200 | 0.063 |
C2H5Br | Ethyl bromide | rCBr | 1.950 | 2.012 | 0.062 |
CI4 | tetraiodomethane | rCI | 2.157 | 2.219 | 0.062 |
SbF3 | Antimony Trifluoride | rFSb | 1.880 | 1.941 | 0.061 |
HSiBr | monobromosilylene | rSiBr | 2.237 | 2.297 | 0.060 |
CF3Br | Bromotrifluoromethane | rCBr | 1.923 | 1.982 | 0.059 |
IF | Iodine monofluoride | rFI | 1.910 | 1.968 | 0.058 |
IO | Iodine monoxide | rIO | 1.868 | 1.925 | 0.058 |
CH3I | methyl iodide | rCI | 2.136 | 2.192 | 0.056 |
Se2 | Selenium diatomic | rSeSe | 2.166 | 2.222 | 0.056 |
CH2BrCl | Methane, bromochloro- | rCBr | 1.928 | 1.983 | 0.055 |
GeCl2 | Germanium dichloride | rClGe | 2.186 | 2.240 | 0.054 |
As4 | Arsenic tetramer | rAsAs | 2.435 | 2.489 | 0.054 |
CH3Br | methyl bromide | rCBr | 1.934 | 1.987 | 0.053 |
GeF4 | Germanium tetrafluoride | rFGe | 1.670 | 1.723 | 0.053 |
HOI | Hypoiodous acid | rOI | 1.994 | 2.047 | 0.053 |