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	hartrees
Energy at 0K	-50.666597
Energy at 298.15K
HF Energy	-50.439424
Nuclear repulsion energy	15.434695

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.752
B2	0.000	0.000	-0.752
H3	0.000	0.000	1.921
H4	0.000	0.000	-1.921

	B1	B2	H3	H4
B1		1.5044	1.1692	2.6736
B2	1.5044		2.6736	1.1692
H3	1.1692	2.6736		3.8428
H4	2.6736	1.1692	3.8428

All results from a given calculation for HBBH (Diborane(2))

using model chemistry: QCISD(TQ)=FULL/daug-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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