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Note that in this and many other X-ray structures the proton positions were originally placed according to canonical geometries. A better way to place the protons is to relax their positions with DFT. This has recently repeatedly been shown to give better agreement with experiment and is what we have done here
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Note that in this and many other X-ray structures the proton positions were originally placed according to canonical geometries. A better way to place the protons is to relax their positions with DFT. This has recently repeatedly been shown to give better agreement with experiment and is what we have done here.
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