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	hartrees
Energy at 0K	-76.299797
Energy at 298.15K
Nuclear repulsion energy	8.924090

Atom	y (Å)	z (Å)
O1	0.000	0.117
H2	0.792	-0.469
H3	-0.792	-0.469

	O1	H2	H3
O1		0.9856	0.9856
H2	0.9856		1.5845
H3	0.9856	1.5845

Number	Element	Mulliken
1	O	-0.706
2	H	0.353
3	H	0.353

	x	y	z	Total
	0.000	0.000	-2.375	2.375
CHELPG
AIM
ESP

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

using model chemistry: PBEPBE/6-31G

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>	5.485
(<r²>)^1/2	2.342

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

using model chemistry: PBEPBE/6-31G

States and conformations

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