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	hartrees
Energy at 0K	-1070.444400
Energy at 298.15K	-1070.444561
HF Energy	-1070.444400
Nuclear repulsion energy	64.705511

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	1.163
S2	0.000	0.000	-1.454

	Ca1	S2
Ca1		2.6170
S2	2.6170

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.732
2	S	-0.732

	x	y	z	Total
	0.000	0.000	9.929	9.929
CHELPG
AIM
ESP

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

using model chemistry: B3LYP/3-21G

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>	81.349
(<r²>)^1/2	9.019