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	hartrees
Energy at 0K	-398.710395
Energy at 298.15K	-398.708530
Nuclear repulsion energy	6.221473

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.080
H2	0.000	0.000	-1.281

	S1	H2
S1		1.3609
H2	1.3609

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	-0.107
2	H	0.107

	x	y	z	Total
	0.000	0.000	-0.997	0.997
CHELPG
AIM
ESP

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

using model chemistry: B3PW91/cc-pVDZ

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>	10.033
(<r²>)^1/2	3.167