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	hartrees
Energy at 0K	-262.204847
Energy at 298.15K	-262.205444
HF Energy	-262.204847
Nuclear repulsion energy	26.948228

Atom	x (Å)	y (Å)	z (Å)
Na1	0.000	0.000	0.875
F2	0.000	0.000	-1.069

	Na1	F2
Na1		1.9440
F2	1.9440

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Na	0.916
2	F	-0.916

	x	y	z	Total
	0.000	0.000	8.243	8.243
CHELPG
AIM
ESP

All results from a given calculation for NaF (sodium fluoride)

using model chemistry: B3LYP/aug-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>	25.267
(<r²>)^1/2	5.027