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	hartrees
Energy at 0K	-739.614841
Energy at 298.15K	-739.614888
HF Energy	-739.614841
Nuclear repulsion energy	66.411370

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.925
P2	0.000	0.000	-0.987

	S1	P2
S1		1.9124
P2	1.9124

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	-0.170
2	P	0.170

	x	y	z	Total
	0.000	0.000	-0.672	0.672
CHELPG
AIM
ESP

All results from a given calculation for PS (phosphorus sulfide)

using model chemistry: B1B95/aug-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>	44.346
(<r²>)^1/2	6.659