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	hartrees
Energy at 0K	-738.687793
Energy at 298.15K
HF Energy	-738.289179
Nuclear repulsion energy	66.451877

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.925
P2	0.000	0.000	-0.986

	S1	P2
S1		1.9112
P2	1.9112

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

using model chemistry: CCSD=FULL/daug-cc-pVTZ

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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