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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	-61.543829
Energy at 298.15K
HF Energy	-61.475854
Nuclear repulsion energy	5.795663

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.342
N2	0.000	0.000	0.575

	Li1	N2
Li1		1.9174
N2	1.9174

Number	Element	Mulliken	CHELPG	AIM	ESP
1	3	0.000	0.000	-1.342
2	7	0.000	0.000	0.575

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

using model chemistry: CISD/3-21G*

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	-61.473660
Energy at 298.15K	-61.473658
Nuclear repulsion energy	6.001650

<r²>	12.177
(<r²>)^1/2	3.489

	Li1	N2
Li1		1.8516
N2	1.8516

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

using model chemistry: CISD/3-21G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)