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	hartrees
Energy at 0K	-715.304463
Energy at 298.15K
HF Energy	-715.179734
Nuclear repulsion energy	27.558619

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.532
C2	0.000	0.000	-1.772

	Ca1	C2
Ca1		2.3042
C2	2.3042

All results from a given calculation for CaC (Calcium monocarbide)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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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