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	hartrees
Energy at 0K	-1074.392827
Energy at 298.15K	-1074.393000
HF Energy	-1074.197379
Nuclear repulsion energy	66.895441

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	1.125
S2	0.000	0.000	-1.406

	Ca1	S2
Ca1		2.5313
S2	2.5313

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

using model chemistry: QCISD(TQ)=FULL/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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