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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-61.041588
Energy at 298.15K
HF Energy	-61.041588
Nuclear repulsion energy	4.732950

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.644
N2	0.000	0.000	0.704

	Li1	N2
Li1		2.3479
N2	2.3479

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	-0.082
2	N	0.082

All results from a given calculation for LiN (Lithium Nitride)

using model chemistry: HF/STO-3G

States and conformations

State 1 (³Σ)

State 2 (¹Σ)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-60.882365
Energy at 298.15K	-60.882351
Nuclear repulsion energy	6.270313

<r²>	19.288
(<r²>)^1/2	4.392

	Li1	N2
Li1		1.7723
N2	1.7723

<r²>	10.991
(<r²>)^1/2	3.315

All results from a given calculation for LiN (Lithium Nitride)

using model chemistry: HF/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)