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	hartrees
Energy at 0K	-715.439795
Energy at 298.15K	-715.438924
HF Energy	-715.439795
Nuclear repulsion energy

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.469
C2	0.000	0.000	-1.564

	Ca1	C2
Ca1		2.0331
C2	2.0331

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.697
2	C	-0.697

	x	y	z	Total
	0.000	0.000	9.554	9.554
CHELPG
AIM
ESP

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

using model chemistry: wB97X-D/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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	x	y	z
x	6.986	0.000	0.001
y	0.000	7.019	0.000
z	0.001	0.000	19.401

<r²>	34.499
(<r²>)^1/2	5.874