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	hartrees
Energy at 0K	-1075.509756
Energy at 298.15K	-1075.510053
HF Energy	-1075.509756
Nuclear repulsion energy	73.939257

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	1.018
S2	0.000	0.000	-1.272

	Ca1	S2
Ca1		2.2902
S2	2.2902

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.624
2	S	-0.624

	x	y	z	Total
	0.000	0.000	10.328	10.328
CHELPG
AIM
ESP

All results from a given calculation for CaS (Calcium sulfide)

using model chemistry: PBE1PBE/cc-pCVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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<r²>	64.422
(<r²>)^1/2	8.026