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	hartrees
Energy at 0K	-622.596428
Energy at 298.15K	-622.596933
HF Energy	-622.596428
Nuclear repulsion energy	41.449473

Atom	x (Å)	y (Å)	z (Å)
Na1	0.000	0.000	-1.449
Cl2	0.000	0.000	0.938

	Na1	Cl2
Na1		2.3874
Cl2	2.3874

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Na	0.739
2	Cl	-0.739

	x	y	z	Total
	0.000	0.000	-9.146	9.146
CHELPG
AIM
ESP

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

using model chemistry: B3LYPultrafine/TZVP

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>	48.649
(<r²>)^1/2	6.975