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	hartrees
Energy at 0K	-739.558325
Energy at 298.15K	-739.558369
HF Energy	-739.558325
Nuclear repulsion energy	66.243996

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.928
P2	0.000	0.000	-0.990

	S1	P2
S1		1.9172
P2	1.9172

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	-0.173
2	P	0.173

	x	y	z	Total
	0.000	0.000	-0.707	0.707
CHELPG
AIM
ESP

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

using model chemistry: mPW1PW91/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>	44.519
(<r²>)^1/2	6.672