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	hartrees
Energy at 0K	-76.398816
Energy at 298.15K
Nuclear repulsion energy	9.170618

Atom	y (Å)	z (Å)
O1	0.000	0.119
H2	0.755	-0.475
H3	-0.755	-0.475

	O1	H2	H3
O1		0.9600	0.9600
H2	0.9600		1.5092
H3	0.9600	1.5092

Number	Element	Mulliken
1	O	-0.622
2	H	0.311
3	H	0.311

	x	y	z	Total
	0.000	0.000	-1.872	1.872
CHELPG
AIM
ESP

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

using model chemistry: B3PW91/6-31G(2df,p)

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>	5.295
(<r²>)^1/2	2.301

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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