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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	-62.125876
Energy at 298.15K
HF Energy	-62.125876
Nuclear repulsion energy	5.811991

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.338
N2	0.000	0.000	0.574

	Li1	N2
Li1		1.9120
N2	1.9120

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	0.296
2	N	-0.296

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

using model chemistry: BLYP/6-31+G**

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	-62.059591
Energy at 298.15K	-62.059545
Nuclear repulsion energy	5.907521

<r²>	12.534
(<r²>)^1/2	3.540

	Li1	N2
Li1		1.8811
N2	1.8811

<r²>	12.409
(<r²>)^1/2	3.523

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

using model chemistry: BLYP/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)