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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	-62.138116
Energy at 298.15K
HF Energy	-62.138116
Nuclear repulsion energy	5.886128

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.322
N2	0.000	0.000	0.566

	Li1	N2
Li1		1.8880
N2	1.8880

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	0.454
2	N	-0.454

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

using model chemistry: B3LYPultrafine/6-31G*

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	-62.068546
Energy at 298.15K	-62.068529
Nuclear repulsion energy	6.000142

<r²>	12.098
(<r²>)^1/2	3.478

	Li1	N2
Li1		1.8521
N2	1.8521

<r²>	11.977
(<r²>)^1/2	3.461

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)