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	hartrees
Energy at 0K	-800.448973
Energy at 298.15K	-800.449228
Nuclear repulsion energy	65.560041

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-1.093
Cl2	0.000	0.000	0.965

	P1	Cl2
P1		2.0583
Cl2	2.0583

All results from a given calculation for PCl (phosphorus chloride)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

State 1 (³Σ)

State 2 (¹Σ)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for PCl (phosphorus chloride)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)