CCCBDB Ionization Energy page 2

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composite	G2	9.870
	G3	9.886
	G3B3	9.877
	G3MP2	9.852
	G4	9.897
	CBS-Q	9.847

		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-pVDZ	daug-cc-pVTZ
hartree fock	HF	6.473	8.698	8.704	8.560	8.611	8.576	8.586	8.626	8.575	8.556	8.557	8.566	8.580	8.552	8.547	8.580	8.553	8.548	8.576	8.552
density functional	LSDA	8.166	10.266	10.435	10.171	10.371	10.354	10.387	10.427	10.411	10.399			10.370	10.440		10.429	10.446
	BLYP	7.715	9.591	9.672	9.523	9.631	9.606	9.662	9.720	9.693	9.630	9.710	9.673	9.624	9.688		9.701	9.700		9.700	9.699
	B1B95	7.785	9.791	9.791	9.550	9.721	9.570	9.719	9.762	9.728	9.719	9.757	9.720	9.713	9.739		9.749	9.744		9.747	9.743
	B3LYP	7.833	9.751	9.840	9.663	9.784	9.757	9.796	9.847	9.816	9.777	9.833	9.802	9.771	9.817	9.819	9.825	9.824	9.822	9.824	9.822
	B3LYPultrafine		9.750			9.783	9.756	9.795	9.847		9.776	9.833	9.801	9.771	9.816		9.825	9.823		9.824	9.822
	B3PW91	7.812	9.745	9.844	9.624	9.761	9.738	9.758	9.794	9.763	9.754	9.784	9.754	9.749	9.773		9.777	9.776		9.774	9.776
	mPW1PW91	7.751	9.696	9.797	9.576	9.717	9.691	9.714	9.755	9.721	9.707	9.740	9.710	9.703	9.726		9.733	9.733		9.731	9.732
	M06-2X	7.739	9.669	9.765	9.605	9.726	9.695	9.720	9.733	9.692	9.729	9.739	9.695	9.707	9.734		9.745	9.738		9.742	9.736
	PBEPBE	7.727	9.667	9.775	9.575	9.715	9.691	9.729	9.775	9.747	9.717	9.773	9.730	9.705	9.752		9.761	9.763		9.760	9.762
	PBEPBEultrafine		9.667			9.714	9.691	9.729	9.775		9.717	9.773	9.730	9.705	9.751		9.761	9.762		9.760	9.762
	PBE1PBE	7.672	9.773	9.773	9.548	9.695	9.695	9.690	9.731	9.695	9.688	9.718	9.685	9.678	9.704		9.711	9.709		9.708	9.709
	HSEh1PBE	7.680	9.662	9.767	9.550	9.693	9.666	9.690	9.730	9.696	9.685	9.717	9.685	9.677	9.704		9.710	9.708		9.708	9.708
	TPSSh	7.812	9.710	9.763	9.593	9.692	9.665	9.686	9.733	9.693	9.673	9.710	9.677	9.676	9.690	9.691	9.701	9.697	9.693	9.698	9.696
	wB97X-D	7.806	9.756	9.869	9.616	9.772	9.751	9.769	9.797	9.771	9.774	9.797	9.773	10.191	9.784	9.791	9.799	9.787	9.794	9.796	9.786
	B97D3	7.786	9.657	9.715	9.554	9.641	9.619	9.657	9.700	9.676	9.644	9.698	9.672	9.657	9.681	9.685	9.706	9.688	9.686	9.703	9.687
		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-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2														9.632
	MP3					9.259		9.325				9.702	9.440	9.479	9.712
	MP3=FULL		9.051	9.322	8.961	9.264	9.330	9.348	9.297	9.413	9.625	9.719	9.444	9.480	9.724		9.621	9.795
	MP4		9.062			9.290				9.438		9.748	9.469	9.503	9.755		9.648	9.802
	MP4=FULL		9.065			9.295				9.444		9.769		9.504	9.769		9.656	9.845
	B2PLYP																	9.718
	B2PLYP=FULLultrafine					9.539
Configuration interaction	CID		9.011	9.262	8.916	9.201			9.229			9.537		9.367	9.542
Configuration interaction	CISD			9.266	8.917	9.203			9.233			9.536		9.367	9.541
		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-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		9.053	51.201	8.959	9.273	9.327	9.345	9.306	9.402	9.590	9.670	9.431	9.467	9.676		9.589	9.714
	QCISD(T)					9.289			9.328			9.733	9.462	9.496	9.740		9.637	9.787
	QCISD(T)=FULL					9.294		9.372				9.751		9.496	9.753	9.814	9.645	9.828	9.834
	QCISD(TQ)					9.288		9.368				9.736		9.498	9.742	9.805	9.641	9.789
	QCISD(TQ)=FULL					9.293		9.372				9.753		9.498	9.755		9.648	9.830
Coupled Cluster	CCD		9.048	9.325	8.957	9.268	9.324	9.341	9.298	9.397	9.586	9.666	9.427	9.464	9.674		9.584	9.711
	CCSD					9.270	9.326	9.344	9.302		9.587	9.667	9.429	9.465	9.673	9.725	9.587	9.711	9.739
	CCSD=FULL					9.274					9.597	9.681	9.431	9.466	9.684	9.733	9.594	9.750
	CCSD(T)					9.288	9.348	9.367	9.327	9.431	9.635	9.732	9.461	9.495	9.739	9.802	9.636	9.786
	CCSD(T)=FULL					9.293						9.750	9.465	9.496	9.752	9.813	9.644	9.827	9.833
		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-pVDZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	8.514	8.554	8.581	8.610	8.632	8.627			8.549
density functional	BLYP									9.691
	B1B95									9.743
	B3LYP	9.646	9.752	9.705	9.816	9.717	9.704			9.820
	B3LYPultrafine									9.820
	B3PW91									9.775
	mPW1PW91									9.730
	M06-2X									9.740
	PBEPBE									9.756
	PBEPBEultrafine									9.757
	PBE1PBE									9.707
	HSEh1PBE									9.707
	TPSSh									9.694
	wB97X-D	9.588	9.744	9.647	9.805	9.699	9.702			9.792
	B97D3									9.686
Moller Plesset perturbation	MP3									9.714
	MP3=FULL									9.730
	MP4									9.758
	MP4=FULL									9.779
Configuration interaction	CID									9.544
Configuration interaction	CISD									9.542
Quadratic configuration interaction	QCISD									9.678
	QCISD(T)									9.743
	QCISD(T)=FULL									9.761
	QCISD(TQ)									9.745
	QCISD(TQ)=FULL									9.762
Coupled Cluster	CCD									9.676
	CCSD									9.676
	CCSD=FULL									9.689
	CCSD(T)									9.742
	CCSD(T)=FULL									9.760

	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 PH3 (Phosphine)

Calculated Ionization Energy for PH₃ (Phosphine)