CCCBDB Ionization Energy page 2

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composite	G2	12.163
	G3	12.244
	G4	12.560

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	9.495	13.587	13.587	14.665	13.482	13.482	12.158	13.540	13.540			13.456	13.468	13.260	13.460	13.286	13.278
hartree fock	ROHF					12.747
density functional	LSDA	8.713			13.800	13.222			13.516
	BLYP					12.481
	B1B95	8.782	12.622	12.622	13.739						12.719				12.871
	B3LYP	8.682	12.334	12.334	13.482						12.718		13.142
	B3LYPultrafine														12.929		13.001
	B3PW91	8.755	12.484	12.484	13.567
	mPW1PW91	8.838	12.502	12.502	13.578	12.830	12.830	13.043	13.032	13.071				12.849	12.758
	M06-2X			12.601		12.657
	PBEPBEultrafine					12.556
	HSEh1PBE		12.471
	TPSSh					12.630		12.842			12.429				12.591
	wB97X-D			12.539		12.825		13.017		13.012			12.903	13.017	12.677		12.718
	B97D3		12.195			12.690		12.938		12.897		12.810	12.887		12.674		12.753
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	4.080	8.303	8.303	9.080	10.666									12.299
	MP2=FULL	3.303	8.300	8.300	9.077											11.782
	MP3=FULL					12.199		12.382
Configuration interaction	CID		12.126			12.602
Configuration interaction	CISD		12.060			12.575
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		11.164			12.010	12.300	12.542	12.419					12.235	12.420
Coupled Cluster	CCD		11.436		12.648	12.132	12.132	12.327	12.253					12.093
Coupled Cluster	CCSD					12.156
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	14.621	13.481	14.528	13.467	14.546	14.541			13.291
density functional	B3LYP	13.515	12.931	13.469	12.949	13.456	13.442			13.001
density functional	PBEPBE									12.667
Moller Plesset perturbation	MP2	9.051		9.025		8.987	8.976

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for NO3 (Nitrogen trioxide)

Calculated Ionization Energy for NO₃ (Nitrogen trioxide)