CCCBDB Ionization Energy page 2

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		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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	14.682	16.298	16.298	16.376	16.137	16.137	16.191	16.201	16.201	16.097		16.218	16.141	16.166	16.177	16.183	16.176	16.178	16.166	16.175
density functional	LSDA	13.729	15.106	15.106	15.092	15.109	15.109	15.227	15.247	15.247	15.103			15.143	15.236		15.242			15.236
	BLYP	13.130	14.416	14.416	14.424	14.445	14.445	14.597	14.577	14.577	14.457			14.484	14.595					14.595
	B1B95	13.598	14.961	14.961	14.923	14.916	14.916	15.007	15.006	15.006	14.903			14.944	14.991			15.006		14.991
	B3LYP	13.632	15.008	15.008	15.006	15.017	15.017	15.138	15.137	15.137	15.022		15.162	15.051	15.144	15.161	15.157	15.161	15.165	15.144
	B3LYPultrafine					15.017												15.161
	B3PW91	13.736	15.126	15.126	15.074	15.079	15.079	15.162	15.166	15.166	15.072			15.105	15.157					15.157
	mPW1PW91	13.800	15.205	15.205	15.155	15.156	15.156	15.243	15.239	15.239	15.148			15.181	15.236					15.215
	M06-2X			15.249		15.208
	PBEPBE	13.306	14.593	14.593	14.568	14.579	14.579	14.701	14.679	14.679	14.579			14.614	14.689					14.689
	PBE1PBE					15.104
	HSEh1PBE		15.134			15.094		15.184							15.183
	TPSSh					14.906		14.991			14.897				14.994
	wB97X-D			15.228		15.160		15.238		15.234			15.246	15.338	15.207			15.221
	B97D3		14.646			14.592		14.696		14.682		14.710	14.716		14.688			14.711
		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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2	9.707	11.941	11.941	11.865	12.541	12.541	12.648	12.696	12.696	12.763		12.711	12.597	12.880	12.963	12.756	12.925	12.977	12.880
	MP2=FULL	9.701	11.936	11.936	11.859	12.556	12.556	12.662	12.707	12.707	12.801			12.600	12.931	13.015	12.760		13.031	12.931
	MP3					14.417
	MP3=FULL					14.433		14.522
	MP4		11.284			11.986				12.074					12.322
	B2PLYP					14.173									14.336
Configuration interaction	CID		13.762	13.762	13.739	14.218			14.385
Configuration interaction	CISD		13.783	13.783	13.814	14.201			14.338
		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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		13.153	13.153	13.204	13.700	13.700	13.787	13.802	13.802	13.921			13.747	14.026					14.026
Quadratic configuration interaction	QCISD(T)					13.418								13.460	13.745		13.614	13.796
Coupled Cluster	CCD		13.098	13.098	13.061	13.661	13.661	13.751	13.838	13.838	13.919			13.698	14.067		13.849	14.112
	CCSD					13.893
	CCSD(T)					13.311								13.357	13.632	13.716	13.511	13.682	13.735	13.632
	CCSD(T)=FULL															13.737			13.756
		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	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	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	16.454	16.119	16.357	16.158	16.357	16.349			16.183
density functional	B3LYP	15.105	15.068	15.037	15.094	15.048	15.022			15.157
density functional	PBEPBE									14.704
Moller Plesset perturbation	MP2	11.760	12.479	11.750	12.537	11.720	11.703			12.900

	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 CN (Cyano radical)