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	hartrees
Energy at 0K	-1075.491354
Energy at 298.15K
HF Energy	-1075.390659
Nuclear repulsion energy	72.402672

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	1.039
S2	0.000	0.000	-1.299

	Ca1	S2
Ca1		2.3388
S2	2.3388

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

using model chemistry: B2PLYP=FULLultrafine/cc-pV(D+d)Z

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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