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	hartrees
Energy at 0K	-75.955928
Energy at 298.15K
Nuclear repulsion energy	8.892110

Atom	y (Å)	z (Å)
O1	0.000	0.121
H2	0.784	-0.484
H3	-0.784	-0.484

	O1	H2	H3
O1		0.9898	0.9898
H2	0.9898		1.5672
H3	0.9898	1.5672

Number	Element	Mulliken
1	O	-0.672
2	H	0.336
3	H	0.336

	x	y	z	Total
	0.000	0.000	-2.303	2.303
CHELPG
AIM
ESP

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

using model chemistry: mPW1PW91/3-21G*

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>	5.313
(<r²>)^1/2	2.305

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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