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	hartrees
Energy at 0K	-796.042551
Energy at 298.15K	-796.042456
HF Energy	-796.042551
Nuclear repulsion energy	69.887813

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.969
S2	0.000	0.000	-0.969

	S1	S2
S1		1.9384
S2	1.9384

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.000
2	S	0.000

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

All results from a given calculation for S₂ (Sulfur diatomic)

using model chemistry: PBEPBEultrafine/TZVP

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>	45.897
(<r²>)^1/2	6.775

All results from a given calculation for S2 (Sulfur diatomic)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for S₂ (Sulfur diatomic)