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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	-62.105813
Energy at 298.15K
HF Energy	-62.105813
Nuclear repulsion energy	5.933106

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.311
N2	0.000	0.000	0.562

	Li1	N2
Li1		1.8730
N2	1.8730

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	0.409
2	N	-0.409

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

using model chemistry: B1B95/6-31G(2df,p)

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	-62.035537
Energy at 298.15K	-62.035517
Nuclear repulsion energy	6.026583

<r²>	11.761
(<r²>)^1/2	3.429

	Li1	N2
Li1		1.8440
N2	1.8440

<r²>	11.699
(<r²>)^1/2	3.420

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)