CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G4	12.833

		3-21G	3-21G*	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-pVTZ	daug-cc-pVTZ
hartree fock	HF			11.058						11.012				11.051
density functional	BLYP			12.541
	B3LYP									12.878
	B3LYPultrafine												12.870
	M06-2X		12.448	12.849					12.961
	PBE1PBE			12.723
	HSEh1PBE	12.490		12.718	12.817							12.740
	TPSSh			12.642	12.738			12.547				12.662
	wB97X-D		12.538	12.788	12.871		12.813			12.791	13.201	12.743	12.770
	B97D3	12.559		12.683	12.802		12.739		12.772	12.783		12.710	12.757	12.754
		3-21G	3-21G*	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-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2			13.720		13.669				13.666
	MP2=FULL												13.981
	MP3=FULL			12.634	12.724
	MP4											13.498
	B2PLYP			12.827								12.930
		3-21G	3-21G*	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-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									11.054
density functional	B3LYP									12.858
density functional	PBEPBE									12.794
Moller Plesset perturbation	MP2									13.908

	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 N2O (Nitrous oxide)

Calculated Ionization Energy for N₂O (Nitrous oxide)