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	hartrees
Energy at 0K	-32.201101
Energy at 298.15K	-32.199792
HF Energy	-32.201101
Nuclear repulsion energy	3.691111

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.344
B2	0.000	0.000	0.806

	Li1	B2
Li1		2.1505
B2	2.1505

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	0.396
2	B	-0.396

	x	y	z	Total
	0.000	0.000	-6.639	6.639
CHELPG
AIM
ESP

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

using model chemistry: TPSSh/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>	14.804
(<r²>)^1/2	3.848