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	hartrees
Energy at 0K	-31.940861
Energy at 298.15K	-31.939550
HF Energy	-31.930583
Nuclear repulsion energy	3.627507

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.368
B2	0.000	0.000	0.821

	Li1	B2
Li1		2.1882
B2	2.1882

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	0.308
2	B	-0.308

	x	y	z	Total
	0.000	0.000	-5.201	5.201
CHELPG
AIM
ESP

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

using model chemistry: B2PLYP/3-21G*

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>	15.412
(<r²>)^1/2	3.926