CaO - SAINT

Compound Formula

CaO

Name

CaO

# Atoms

Stoichiometry

Unit Cell

Space Group

225 (F m -3 m)

Energy (eV)

-20488.464466

Energy Method

Crystal - B3LYP + Dispersion (Tight)

k-points

[4, 4, 4]

Status

Best Calculated

ID

5f607fa8401fd9eb4c5aaf4a

Data Modified

15/09/2020 08:54:20

Metadata Modified

15/09/2020 08:55:02

More Actions

Compound Formula	Miller Index	# Layers	Status	Energy (eV)	Energy Method	# Atoms
CaO	(100)	0, 3	Best Calculated	-1104412.267785	Crystal - PBE + Dispersion (Tight)	108
CaO	(100)	0, 3	Best Calculated	-1104412.265817	Crystal - PBE + Dispersion (Tight)	108
CaO	(100)	0, 3	Best Calculated	-1106335.217368	Crystal - B3LYP + Dispersion (Tight)	108

Status	Energy (eV)	Energy Calculation	Energy Method	k-points
Published		N/A
Calculated	-20488.459395	N/A	Crystal - B3LYP + Dispersion (Tight)	[3, 3, 3]
Calculated	-20452.804783	N/A	Crystal - PBE + Dispersion (Tight)	[3, 3, 3]
Calculated	-20487.367327	N/A	Crystal - B3LYP (Tight)	[3, 3, 3]
Calculated	-20452.257811	N/A	Crystal - PBE (Tight)	[3, 3, 3]
Calculated	-20237.292259	N/A	Crystal - PBE (Light)	[3, 3, 3]
Calculated	-20237.405085	N/A	Crystal - PBE (Light)	[4, 4, 4]
Best Calculated	-20273.396325	N/A	Crystal - B3LYP + Dispersion (Light)	[4, 4, 4]
Best Calculated	-20487.371073	N/A	Crystal - B3LYP (Tight)	[4, 4, 4]
Best Calculated	-20452.260651	N/A	Crystal - PBE (Tight)	[4, 4, 4]
Best Calculated	-20452.807335	N/A	Crystal - PBE + Dispersion (Tight)	[4, 4, 4]
Calculated	-20273.385296	N/A	Crystal - B3LYP + Dispersion (Light)	[5, 5, 5]
Calculated	-20237.421553	N/A	Crystal - PBE (Light)	[5, 5, 5]
Calculated	-20273.387276	N/A	Crystal - B3LYP + Dispersion (Light)	[6, 6, 6]
Best Calculated	-20237.424884	N/A	Crystal - PBE (Light)	[6, 6, 6]
Calculated	-20272.329288	N/A	Crystal - B3LYP (Light)	[7, 7, 7]
Calculated	-20237.960133	N/A	Crystal - PBE + Dispersion (Light)	[7, 7, 7]
Best Calculated	-20272.329368	N/A	Crystal - B3LYP (Light)	[8, 8, 8]
Best Calculated	-20237.960336	N/A	Crystal - PBE + Dispersion (Light)	[8, 8, 8]