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	hartrees
Energy at 0K	-76.398810
Energy at 298.15K
Nuclear repulsion energy	9.166959

Atom	y (Å)	z (Å)
O1	0.000	0.118
H2	0.757	-0.473
H3	-0.757	-0.473

	O1	H2	H3
O1		0.9602	0.9602
H2	0.9602		1.5136
H3	0.9602	1.5136

Number	Element	Mulliken
1	O	-0.634
2	H	0.317
3	H	0.317

	x	y	z	Total
	0.000	0.000	-2.073	2.073
CHELPG
AIM
ESP

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

using model chemistry: mPW1PW91/6-31G**

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>	5.307
(<r²>)^1/2	2.304

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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