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	hartrees
Energy at 0K	-398.328169
Energy at 298.15K	-398.327918
HF Energy	-398.105921
Nuclear repulsion energy	6.311682

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.079
H2	0.000	0.000	-1.262

	S1	H2
S1		1.3413
H2	1.3413

All results from a given calculation for HS (Mercapto radical)

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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