CaO

Compound Formula
CaO
Name
CaO
# Atoms
8
Stoichiometry
Unit Cell
a
4.7982
b
4.7982
c
4.7982
alpha
90.0
beta
90.0
gamma
90.0
Space Group
225 (F m -3 m)
Energy (eV)
-20272.329288
Energy Method
Crystal - B3LYP (Light)
k-points
[7, 7, 7]
Status
Calculated
ID
5f607f1cf81532d40ec4ea38
Data Modified
15/09/2020 08:56:37
Metadata Modified
15/09/2020 08:56:39

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Related Bulk Structures

Status
ThumbnailStatusEnergy (eV)Energy CalculationEnergy Methodk-points
Chemical structure of CaOPublishedN/A
Chemical structure of CaOCalculated-20488.459395N/ACrystal - B3LYP + Dispersion (Tight)[3, 3, 3]
Chemical structure of CaOCalculated-20452.804783N/ACrystal - PBE + Dispersion (Tight)[3, 3, 3]
Chemical structure of CaOCalculated-20487.367327N/ACrystal - B3LYP (Tight)[3, 3, 3]
Chemical structure of CaOCalculated-20452.257811N/ACrystal - PBE (Tight)[3, 3, 3]
Chemical structure of CaOCalculated-20237.292259N/ACrystal - PBE (Light)[3, 3, 3]
Chemical structure of CaOCalculated-20237.405085N/ACrystal - PBE (Light)[4, 4, 4]
Chemical structure of CaOBest Calculated-20273.396325N/ACrystal - B3LYP + Dispersion (Light)[4, 4, 4]
Chemical structure of CaOBest Calculated-20488.464466N/ACrystal - B3LYP + Dispersion (Tight)[4, 4, 4]
Chemical structure of CaOBest Calculated-20487.371073N/ACrystal - B3LYP (Tight)[4, 4, 4]
Chemical structure of CaOBest Calculated-20452.260651N/ACrystal - PBE (Tight)[4, 4, 4]
Chemical structure of CaOBest Calculated-20452.807335N/ACrystal - PBE + Dispersion (Tight)[4, 4, 4]
Chemical structure of CaOCalculated-20273.385296N/ACrystal - B3LYP + Dispersion (Light)[5, 5, 5]
Chemical structure of CaOCalculated-20237.421553N/ACrystal - PBE (Light)[5, 5, 5]
Chemical structure of CaOCalculated-20273.387276N/ACrystal - B3LYP + Dispersion (Light)[6, 6, 6]
Chemical structure of CaOBest Calculated-20237.424884N/ACrystal - PBE (Light)[6, 6, 6]
Chemical structure of CaOCalculated-20237.960133N/ACrystal - PBE + Dispersion (Light)[7, 7, 7]
Chemical structure of CaOBest Calculated-20272.329368N/ACrystal - B3LYP (Light)[8, 8, 8]
Chemical structure of CaOBest Calculated-20237.960336N/ACrystal - PBE + Dispersion (Light)[8, 8, 8]