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	hartrees
Energy at 0K	-637.337005
Energy at 298.15K	-637.336881
HF Energy	-637.337005
Nuclear repulsion energy	51.745516

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.174
S2	0.000	0.000	0.954

	Al1	S2
Al1		2.1271
S2	2.1271

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.480
2	S	-0.480

	x	y	z	Total
	0.000	0.000	-4.021	4.021
CHELPG
AIM
ESP

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

using model chemistry: B3LYP/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>	48.303
(<r²>)^1/2	6.950