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	hartrees
Energy at 0K	-598.315521
Energy at 298.15K	-598.315560
Nuclear repulsion energy	47.279071

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	-1.228
S2	0.000	0.000	0.921

	Mg1	S2
Mg1		2.1490
S2	2.1490

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Mg	0.458
2	S	-0.458

	x	y	z	Total
	0.000	0.000	-7.457	7.457
CHELPG
AIM
ESP

All results from a given calculation for MgS (magnesium sulfide)

using model chemistry: B3LYP/cc-pVQZ

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>	45.018
(<r²>)^1/2	6.710