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	hartrees
Energy at 0K	-640.571720
Energy at 298.15K	-640.571640
HF Energy	-640.571720
Nuclear repulsion energy	53.927986

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.126
S2	0.000	0.000	0.915

	Al1	S2
Al1		2.0410
S2	2.0410

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.276
2	S	-0.276

	x	y	z	Total
	0.000	0.000	-3.855	3.855
CHELPG
AIM
ESP

All results from a given calculation for AlS (Aluminum sulfide)

using model chemistry: B3PW91/cc-pVTZ

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>	45.056
(<r²>)^1/2	6.712