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	hartrees
Energy at 0K	-76.430685
Energy at 298.15K
Nuclear repulsion energy	9.172837

Atom	y (Å)	z (Å)
O1	0.000	0.118
H2	0.758	-0.471
H3	-0.758	-0.471

	O1	H2	H3
O1		0.9595	0.9595
H2	0.9595		1.5160
H3	0.9595	1.5160

Number	Element	Mulliken
1	O	-0.422
2	H	0.211
3	H	0.211

	x	y	z	Total
	0.000	0.000	-1.919	1.919
CHELPG
AIM
ESP

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

using model chemistry: B3PW91/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>	5.395
(<r²>)^1/2	2.323

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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