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	hartrees
Energy at 0K	-1075.841091
Energy at 298.15K	-1075.841372
HF Energy	-1075.841091
Nuclear repulsion energy	73.187110

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	1.028
S2	0.000	0.000	-1.285

	Ca1	S2
Ca1		2.3138
S2	2.3138

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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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