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	hartrees
Energy at 0K	-622.593466
Energy at 298.15K	-622.593981
HF Energy	-622.593466
Nuclear repulsion energy	41.662119

Atom	x (Å)	y (Å)	z (Å)
Na1	0.000	0.000	-1.442
Cl2	0.000	0.000	0.933

	Na1	Cl2
Na1		2.3752
Cl2	2.3752

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Na	0.537
2	Cl	-0.537

	x	y	z	Total
	0.000	0.000	-8.601	8.601
CHELPG
AIM
ESP

All results from a given calculation for NaCl (Sodium Chloride)

using model chemistry: B3LYPultrafine/cc-pVDZ

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>	48.022
(<r²>)^1/2	6.930