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	hartrees
Energy at 0K	-1126.025267
Energy at 298.15K	-1126.025484
HF Energy	-1126.025267
Nuclear repulsion energy	69.764316

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	1.185
Cl2	0.000	0.000	-1.394

	Ca1	Cl2
Ca1		2.5790
Cl2	2.5790

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.467
2	Cl	-0.467

	x	y	z	Total
	0.000	0.000	4.771	4.771
CHELPG
AIM
ESP

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

using model chemistry: mPW1PW91/STO-3G

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>	79.444
(<r²>)^1/2	8.913