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	hartrees
Energy at 0K	-1074.745329
Energy at 298.15K	-1074.745594
HF Energy	-1074.318031
Nuclear repulsion energy	72.003482

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	1.045
S2	0.000	0.000	-1.307

	Ca1	S2
Ca1		2.3518
S2	2.3518

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

using model chemistry: CCSD=FULL/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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