CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G4	13.452

		STO-3G	3-21G	3-21G*	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	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF					12.846						12.831					12.812	12.836
hartree fock	ROHF					12.769
density functional	LSDA	12.617			14.254	14.233		14.267									14.303
	BLYP					13.375											13.445
	B1B95																13.479
	B3LYP											13.643					13.611
	B3LYPultrafine															13.670
	B3PW91																13.713
	mPW1PW91																13.671
	M06-2X			13.275		13.453
	PBEPBE																13.656
	PBE1PBE					13.635
	HSEh1PBE		10.673			13.422	13.507							13.444
	TPSSh					13.572	13.655			13.550				13.598
	wB97X-D			13.386		13.527	13.610		13.503			13.549	13.610	13.521		13.562
	B97D3		13.455			13.606	13.710		13.597		13.708	13.684		13.654		13.715
		STO-3G	3-21G	3-21G*	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	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2					13.299		13.293				13.360					13.502
	MP2=FULL														13.472		13.517
	MP3=FULL					13.226	13.334
	MP4													13.196
	B2PLYP					13.384								13.472
		STO-3G	3-21G	3-21G*	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	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD																13.313
Quadratic configuration interaction	QCISD(T)																13.334
Coupled Cluster	CCD																13.306
Coupled Cluster	CCSD(T)																13.333
		STO-3G	3-21G	3-21G*	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	cc-pV(T+d)Z	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF									12.831
density functional	B3LYP									13.649
density functional	PBEPBE									13.698
Moller Plesset perturbation	MP2									13.532

	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 NH (Imidogen)