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	hartrees
Energy at 0K	-1075.936438
Energy at 298.15K
HF Energy	-1075.936438
Nuclear repulsion energy	73.676851

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	1.021
S2	0.000	0.000	-1.277

	Ca1	S2
Ca1		2.2984
S2	2.2984

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.500
2	S	-0.500

	x	y	z	Total
	0.000	0.000	10.071	10.071
CHELPG
AIM
ESP

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

using model chemistry: B1B95/cc-pV(D+d)Z

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>	64.779
(<r²>)^1/2	8.049