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	hartrees
Energy at 0K	-715.222217
Energy at 298.15K	-715.221219
HF Energy	-715.222217
Nuclear repulsion energy	27.808585

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.527
C2	0.000	0.000	-1.757

	Ca1	C2
Ca1		2.2835
C2	2.2835

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.518
2	C	-0.518

	x	y	z	Total
	0.000	0.000	3.297	3.297
CHELPG
AIM
ESP

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

using model chemistry: PBEPBEultrafine/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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<r²>	41.794
(<r²>)^1/2	6.465