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	hartrees
Energy at 0K	-640.668607
Energy at 298.15K	-640.668530
HF Energy	-640.668607
Nuclear repulsion energy	53.880523

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.124
S2	0.000	0.000	0.913

	Al1	S2
Al1		2.0376
S2	2.0376

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

using model chemistry: TPSSh/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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