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	hartrees
Energy at 0K	-398.778581
Energy at 298.15K
HF Energy	-398.778581
Nuclear repulsion energy	6.263260

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.080
H2	0.000	0.000	-1.272

	S1	H2
S1		1.3518
H2	1.3518

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	-0.095
2	H	0.095

	x	y	z	Total
	0.000	0.000	-0.764	0.764
CHELPG
AIM
ESP

All results from a given calculation for (Mercapto-d)

using model chemistry: B97D3/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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<r²>	10.211
(<r²>)^1/2	3.196