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	hartrees
Energy at 0K	-2742.998046
Energy at 298.15K	-2742.996571
HF Energy	-2742.998046
Nuclear repulsion energy	131.656585

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	-1.422
Se2	0.000	0.000	0.628

	P1	Se2
P1		2.0499
Se2	2.0499

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.029
2	Se	-0.029

	x	y	z	Total
	0.000	0.000	-0.294	0.294
CHELPG
AIM
ESP

All results from a given calculation for PSe (Phosphorus monoselenide)

using model chemistry: B3LYPultrafine/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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<r²>	63.016
(<r²>)^1/2	7.938