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	hartrees
Energy at 0K	-1075.292921
Energy at 298.15K	-1075.293081
HF Energy	-1075.258640
Nuclear repulsion energy	64.226342

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	1.172
S2	0.000	0.000	-1.465

	Ca1	S2
Ca1		2.6366
S2	2.6366

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.742
2	S	-0.742

	x	y	z	Total
	0.000	0.000	10.124	10.124
CHELPG
AIM
ESP

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

using model chemistry: B2PLYP/6-31G

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>	82.594
(<r²>)^1/2	9.088