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	hartrees
Energy at 0K	-32.101324
Energy at 298.15K	-32.100030
HF Energy	-31.993445
Nuclear repulsion energy	3.757923

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.321
B2	0.000	0.000	0.792

	Li1	B2
Li1		2.1129
B2	2.1129

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

using model chemistry: QCISD(TQ)=FULL/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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