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	hartrees
Energy at 0K	-711.912046
Energy at 298.15K	-711.910996
HF Energy	-711.912046
Nuclear repulsion energy	25.662730

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.571
C2	0.000	0.000	-1.903

	Ca1	C2
Ca1		2.4745
C2	2.4745

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.540
2	C	-0.540

	x	y	z	Total
	0.000	0.000	3.171	3.171
CHELPG
AIM
ESP

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

using model chemistry: TPSSh/3-21G

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>	47.040
(<r²>)^1/2	6.859