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	hartrees
Energy at 0K	-1070.520271
Energy at 298.15K	-1070.520483
HF Energy	-1070.520271
Nuclear repulsion energy

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	1.119
S2	0.000	0.000	-1.398

	Ca1	S2
Ca1		2.5170
S2	2.5170

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.651
2	S	-0.651

	x	y	z	Total
	0.000	0.000	11.256	11.256
CHELPG
AIM
ESP

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

using model chemistry: wB97X-D/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>	75.511
(<r²>)^1/2	8.690