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Surfaces
Name
Compound Formula
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Publication
# Atoms
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Energy (eV)
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Energy Method
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Crystal - PBE (Light)
Crystal - PBE (Tight)
Crystal - B3LYP (Light)
Crystal - B3LYP (Tight)
Crystal - PBE + Dispersion (Light)
Crystal - PBE + Dispersion (Tight)
Crystal - B3LYP + Dispersion (Light)
Crystal - B3LYP + Dispersion (Tight)
Miller Index
h
k
l
Status
Published
Best Calculated
Calculated
Grid
Type
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Carbon Monoxide
Water
Ammonia
Subgrid
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Binding energy
Number of geometry optimisation steps
Total number of SCF steps
Wallclock time
Madelung potential
Final height of Carbon
Final height of Nitrogen
Final height of Oxygen
Average height of Oxygen relative to Carbon
Average height of Hydrogen relative to Nitrogen
Average height of Hydrogen relative to Oxygen
Shortest interatomic distance between Carbon and any slab atom
Shortest interatomic distance between Nitrogen and any slab atom
Shortest interatomic distance between Oxygen and any slab atom
Shortest interatomic distance between any Hydrogen and any slab atom
Shortest interatomic distance between Oxygen and any slab atom
Longest intramolecular bond length
Shortest intramolecular bond length
Value
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