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	hartrees
Energy at 0K	-1137.783249
Energy at 298.15K	-1137.783424
HF Energy	-1137.783249
Nuclear repulsion energy	66.923188

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	1.235
Cl2	0.000	0.000	-1.453

	Ca1	Cl2
Ca1		2.6885
Cl2	2.6885

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

	x	y	z	Total
	0.000	0.000	6.632	6.632
CHELPG
AIM
ESP

All results from a given calculation for CaCl (calcium monochloride)

using model chemistry: B3LYP/6-31G

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>	88.065
(<r²>)^1/2	9.384