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	hartrees
Energy at 0K	-76.383848
Energy at 298.15K
Nuclear repulsion energy	9.033367

Atom	y (Å)	z (Å)
O1	0.000	0.111
H2	0.798	-0.445
H3	-0.798	-0.445

	O1	H2	H3
O1		0.9730	0.9730
H2	0.9730		1.5964
H3	0.9730	1.5964

Number	Element	Mulliken
1	O	-0.724
2	H	0.362
3	H	0.362

	x	y	z	Total
	0.000	0.000	-2.479	2.479
CHELPG
AIM
ESP

All results from a given calculation for D₂O (Deuterium oxide)

using model chemistry: B1B95/SDD

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>	5.455
(<r²>)^1/2	2.336

All results from a given calculation for D2O (Deuterium oxide)

using model chemistry: B1B95/SDD

States and conformations

All results from a given calculation for D₂O (Deuterium oxide)