CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G2	12.022
	G3	11.912
	G3B3	11.904
	G3MP2	11.886
	G4	11.945
	CBS-Q	11.912

		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	daug-cc-pVTZ
hartree fock	HF	6.012	8.069	8.069	7.766	10.261	7.724	7.809	7.791	7.791	7.632		7.836	7.757	7.755	7.764	7.709	7.755	7.762	7.753
density functional	LSDA	10.418	12.324	12.324	12.058	11.766	11.932	12.059	12.145	12.145	11.889		9.375	11.985	12.137		11.996
	BLYP	9.292	11.184	11.184	10.945	10.824	10.824	10.993	11.042	11.042	10.790		8.894	10.907	11.060
	B1B95	9.189	11.031	11.031	10.792	10.575	10.679	10.788	10.794	10.794	10.628		10.743	10.714	10.690
	B3LYP	9.180	11.072	11.072	10.813	10.698	10.698	10.837	10.877	10.877	10.652		10.924	10.763	10.882	10.895	10.779	10.886	10.896
	B3LYPultrafine		11.072			10.698	10.698	10.837	10.877				10.924	10.763	10.882		10.779	10.886
	B3PW91	9.201	11.084	11.084	10.787	10.681	10.681	10.778	10.807	10.807	10.626		10.848	10.718	10.806
	mPW1PW91	9.072	10.935	10.956	10.658	10.534	10.534	10.637	10.651	10.670	10.497		10.725	10.569	10.657		10.575	10.678
	M06-2X	8.899	10.751	10.751	10.523	10.436	10.436	10.547	10.561	10.561	10.390		10.595	10.469	10.564		10.465	10.566
	PBEPBE	9.490	11.369	11.369	11.110	10.372	10.372	8.404	8.399	8.399	8.105		11.208	8.411	8.431		11.062	11.177
	PBEPBEultrafine		11.369			8.120	10.990	11.123	11.151				11.208	11.047	11.170		11.062	11.177
	PBE1PBE	9.058	10.959	10.959	10.672	10.568	10.568	10.671	10.686	10.686	10.510		10.738	10.606	10.692		10.592	10.693
	HSEh1PBE	9.046	13.275	10.950	10.664	10.560	10.560	10.558	10.685	10.685	10.503		10.735	10.599	13.191		10.587	10.692
	TPSSh		10.950	10.950	10.696	10.577	10.577	10.679	10.689		10.540		10.747	10.616	10.712		10.607	10.715
	wB97X-D			10.874		10.466		10.560		10.572			10.615	10.560	10.553			10.553
	B97D3		11.106			9.478		9.746		9.682		9.762	9.758		10.865			9.742
		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	daug-cc-pVTZ
Moller Plesset perturbation	MP2	9.923	11.919	11.919	11.676	11.653	11.653	11.752	11.849	11.849	11.893		11.860	11.741	12.087	12.228	11.791	12.135	12.254
	MP2=FULL	9.928	11.923	11.923	11.681	11.674	11.674	11.773	11.869	11.869	11.926		11.878	11.756	12.147	12.273	11.807	12.209	12.300
	MP3					10.035		10.035					10.184	10.118	10.432
	MP3=FULL					10.052		10.138					10.196	10.128	10.495
	MP4		11.860			11.659				11.878			11.910	11.721	12.153		11.772	12.193
	MP4=FULL		11.864			11.682				11.900				11.734	12.220		11.786	12.276
	B2PLYP	9.574	11.501	11.501	11.248	11.156	11.156	11.274	11.333	11.333	11.198		11.369	11.229	11.407		11.251	11.425
	B2PLYP=FULL	9.576	11.502	11.502	11.250	11.163	11.163	11.281	11.339	11.339	11.209		11.375	11.233	11.425		11.256	11.447
Configuration interaction	CID		10.285	10.285	9.986	9.966			10.090
Configuration interaction	CISD		10.421	10.421	10.120	10.108			10.228
		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	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		11.282	11.282	10.995	10.937	10.937	11.016	11.063	11.063	11.106		11.102	10.986	11.247		11.005	11.276
	QCISD(T)					11.301							11.499	11.360	11.683		11.397	11.719
	QCISD(T)=FULL					11.325		11.409						11.372	11.756	11.858	11.410	11.809	11.874
	QCISD(TQ)					11.170		11.248						11.229	11.534	11.648	11.268	11.571
	QCISD(TQ)=FULL					11.194		11.273						11.242	11.609	11.705	11.282	11.662
Coupled Cluster	CCD		10.947	10.947	10.657	10.592	10.592	10.676	10.720	10.720	10.771		10.753	10.644	10.916		10.670	10.951
	CCSD					10.824					10.994		10.986	10.876	11.132	11.231	10.896	11.162	11.245
	CCSD=FULL					10.842					11.026		10.997	10.886	11.193	11.272	10.906	11.239	11.286
	CCSD(T)					11.277							11.474	11.335	11.652	11.768	11.373	11.689	11.784
	CCSD(T)=FULL					11.301							11.493	11.347	11.724	11.824	11.387	11.778	11.840
		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	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	7.702	7.661	7.732	7.758	7.884	7.877			7.763
density functional	B3LYP	10.518	10.434	10.543	10.525	10.932	10.903			10.880
density functional	PBEPBE									9.777
Moller Plesset perturbation	MP2	11.314	11.333	11.556	11.614	11.760	11.766			12.108

	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 C2 (Carbon diatomic)

Calculated Ionization Energy for C₂ (Carbon diatomic)