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	hartrees
Energy at 0K	-32.181691
Energy at 298.15K	-32.180389
HF Energy	-32.181691
Nuclear repulsion energy	3.721593

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.333
B2	0.000	0.000	0.800

	Li1	B2
Li1		2.1329
B2	2.1329

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	0.079
2	B	-0.079

	x	y	z	Total
	0.000	0.000	-5.855	5.855
CHELPG
AIM
ESP

All results from a given calculation for LiB (Lithium boride)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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>	14.784
(<r²>)^1/2	3.845