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	hartrees
Energy at 0K	-398.721084
Energy at 298.15K
HF Energy	-398.721084
Nuclear repulsion energy	6.285243

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.079
H2	0.000	0.000	-1.269

	S1	H2
S1		1.3486
H2	1.3486

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	-0.079
2	H	0.079

	x	y	z	Total
	0.000	0.000	-1.115	1.115
CHELPG
AIM
ESP

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

using model chemistry: wB97X-D/6-31+G**

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>	10.214
(<r²>)^1/2	3.196