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	hartrees
Energy at 0K	-735.493528
Energy at 298.15K
HF Energy	-735.446399
Nuclear repulsion energy	63.556954

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.967
P2	0.000	0.000	-1.031

	S1	P2
S1		1.9982
P2	1.9982

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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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