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	hartrees
Energy at 0K	-10.684374
Energy at 298.15K	-10.684123
HF Energy	-10.684374
Nuclear repulsion energy	2.266062

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.200
H2	0.000	0.000	-1.201

	S1	H2
S1		1.4011
H2	1.4011

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	-0.053
2	H	0.053

	x	y	z	Total
	0.000	0.000	-1.263	1.263
CHELPG
AIM
ESP

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

using model chemistry: B3LYP/CEP-121G

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>	9.822
(<r²>)^1/2	3.134