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	hartrees
Energy at 0K	-169.755782
Energy at 298.15K
HF Energy	-169.755782
Nuclear repulsion energy	5.961870

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.301
Na2	0.000	0.000	0.628

	Li1	Na2
Li1		2.9291
Na2	2.9291

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	-0.476
2	Na	0.476

	x	y	z	Total
	0.000	0.000	0.341	0.341
CHELPG
AIM
ESP

All results from a given calculation for NaLi (lithium sodium)

using model chemistry: B3PW91/daug-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>	29.654
(<r²>)^1/2	5.446