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	hartrees
Energy at 0K	-1070.129107
Energy at 298.15K	-1070.129278
HF Energy	-1070.129107
Nuclear repulsion energy	65.049449

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	1.157
S2	0.000	0.000	-1.446

	Ca1	S2
Ca1		2.6032
S2	2.6032

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.773
2	S	-0.773

	x	y	z	Total
	0.000	0.000	10.462	10.462
CHELPG
AIM
ESP

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

using model chemistry: HSEh1PBE/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>	80.614
(<r²>)^1/2	8.979