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

	hartrees
Energy at 0K	-2335.229964
Energy at 298.15K	-2335.228185
HF Energy	-2335.229964
Nuclear repulsion energy	88.000762

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.383
F2	0.000	0.000	-1.403

	As1	F2
As1		1.7860
F2	1.7860

Number	Element	Mulliken	CHELPG	AIM	ESP
1	As	0.313
2	F	-0.313

All results from a given calculation for AsF (Arsenic monofluoride)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

State 1 (³Σ)

State 2 (¹Δ)

	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	-2335.181235
Energy at 298.15K	-2335.179456
HF Energy	-2335.181235
Nuclear repulsion energy	88.027792

<r²>	36.557
(<r²>)^1/2	6.046

	As1	F2
As1		1.7854
F2	1.7854

<r²>	36.626
(<r²>)^1/2	6.052

All results from a given calculation for AsF (Arsenic monofluoride)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)