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	hartrees
Energy at 0K	-715.433418
Energy at 298.15K	-715.432378
HF Energy	-715.433418
Nuclear repulsion energy	26.384424

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.555
C2	0.000	0.000	-1.851

	Ca1	C2
Ca1		2.4068
C2	2.4068

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.423
2	C	-0.423

	x	y	z	Total
	0.000	0.000	3.950	3.950
CHELPG
AIM
ESP

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

using model chemistry: TPSSh/6-31G(2df,p)

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>	44.573
(<r²>)^1/2	6.676