CCCBDB Ionization Energy page 2

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semi-empirical	PM3
semi-empirical	PM6
composite	G2	9.699
	G3	9.800
	G3B3	9.767
	G3MP2	9.781
	G4	9.792
	CBS-Q	10.057

		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	6.478	8.516	8.570	8.747	8.629	8.555	8.551	8.591	8.526	8.526	8.509	8.520	8.536	8.508	8.505	8.530	8.506	8.506	8.524	8.506
density functional	BLYP	7.727	9.402	9.614	9.692	9.678	9.619	9.654	9.718	9.670	9.594	9.672	9.658	9.605	9.664		9.666	9.665		9.669	9.668
	B1B95	7.792	15.247	9.503	9.553	9.556	9.202	9.513	9.583	9.631	9.614	9.628	9.622	9.516	9.528		9.541	9.620		9.632	9.621
	B3LYP	7.844	9.556	9.757	9.836	9.819	9.759	9.779	9.836	9.786	9.733	9.781	9.773	9.738	9.776	9.764	9.778	9.776	9.776	9.780	9.778
	B3LYPultrafine		9.565			9.822	9.763	9.782	9.840		9.737	9.781	9.776	9.742	9.779		9.783	9.779		9.780	9.778
	B3PW91	7.817	9.529	9.730	9.797	9.784	9.725	9.726	9.763	9.712	9.698	9.707	9.709	9.688	9.703		9.710	9.705		9.708	9.706
	mPW1PW91	7.757	9.482	9.679	9.746	9.732	9.672	9.676	9.717	9.662	9.645	9.658	9.658	9.638	9.655		9.662	9.658		9.660	9.659
	M06-2X	7.785	9.468	9.644	9.584	9.562	9.493	9.494	9.527	9.453	9.450	9.452	9.468	9.415	9.447		9.432	9.447		9.432	9.441
	PBEPBE	7.752	9.456	9.678	9.728	9.732	9.672	9.692	9.742	9.688	9.641	9.692	9.679	9.645	9.682		9.688	9.685		9.691	9.688
	PBEPBEultrafine		9.465			9.735	9.678	9.697	9.746		9.643	9.692	9.681	9.650	9.686		9.693	9.689		9.691	9.688
	PBE1PBE	7.692	9.651	9.651	9.712	9.702	9.703	9.648	9.689	9.630	9.610	9.627	9.624	9.609	9.623		9.630	9.623		9.628	9.625
	HSEh1PBE	7.695	9.465	9.672	9.737	9.727	9.669	9.674	9.715	9.659	9.639	9.656	9.655	9.635	9.655		9.657	9.655		9.655	9.657
	TPSSh	7.799	9.498	9.670	9.787	9.754	9.698	9.696	9.736	9.681	9.667	9.676	9.669	9.664	9.667	9.667	9.680	9.671	9.668	9.678	9.672
	wB97X-D	7.774	9.536	9.754	9.788	9.789	9.734	9.734	9.768	9.722	9.712	9.714	9.727	9.703	9.721	9.718	9.718	9.721	9.720	9.714	9.721
	B97D3	7.728	9.472	9.649	9.766	9.736	9.680	9.698	9.748	9.699	9.639	9.689	9.686	9.663	9.685	9.680	9.700	9.684	9.680	9.697	9.684
		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	6.598	8.779	9.212	9.043	9.272	9.284	9.287	9.274	9.330	9.383	9.467	9.336	9.297	9.521		9.402	9.573	9.641	9.398	9.580
	MP2=FULL	6.596	8.779	9.216	9.044	9.296	9.308	9.309	9.317	9.373	9.432	9.531	9.340	9.298	9.536	9.591	9.406	9.622	9.620	9.400	9.618
	MP3					9.339		9.357
	MP3=FULL					9.349		9.366
	MP4		8.838			9.366
	B2PLYP	7.370	9.255	9.529	9.524	9.588	9.550	9.562	9.598	9.577	9.566	9.619	9.572	9.540	9.633		9.602	9.651		9.600
	B2PLYP=FULL	7.370	9.252	9.530	9.524	9.595	9.558	9.568	9.612	9.591	9.582	9.639	9.572	9.540	9.638		9.604	9.664		9.601	9.664
	B2PLYP=FULLultrafine	7.369	9.257	9.532	9.525	9.598	9.558	9.569	9.613	9.592	9.582	9.639	9.572	9.541	9.638		9.604	9.665		9.601	9.664
Configuration interaction	CID		8.794	9.190	9.057	9.263			9.257			9.405		9.255	9.392					9.336	9.431
Configuration interaction	CISD		8.801	9.198	9.063	9.271			9.264			9.406		9.257	9.392					9.337	9.431
		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		8.842	9.283	9.105	9.351	9.354	9.354	9.349	9.400	9.454	9.529	9.386	9.357	9.550		9.462	9.594		9.459	9.599
	QCISD(T)		8.842			9.368	9.376	9.377	9.375				9.420	9.383	9.610		9.505	9.662
	QCISD(T)=FULL					9.380		9.386				9.616		9.381	9.618	9.659	9.507	9.701		9.502	9.696
Coupled Cluster	CCD		8.832	9.267	9.096	9.336	9.346	9.346	9.335	9.393	9.445	9.522	9.377	9.350	9.542		9.453	9.586		9.450	9.591
	CCSD									9.398	9.451		9.384				9.460	9.591
	CCSD=FULL					9.356					9.470	9.549	9.379	9.353	9.554		9.460	9.627
	CCSD(T)		8.842			9.367	9.376	9.377	9.374	9.430	9.495		9.419	9.383	9.609		9.504	9.661
	CCSD(T)=FULL					9.379						9.615	9.418	9.381	9.618		9.506	9.700
		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	8.571		8.627		8.645	8.691	8.580		8.511
hartree fock	ROHF							8.651
density functional	LSDA							10.434
	BLYP							9.729		9.659
	B1B95							9.685		9.622
	B3LYP	9.682		9.753		9.694	9.764	9.846		9.775
	B3LYPultrafine							9.846		9.775
	B3PW91							9.771		9.707
	mPW1PW91							9.723		9.655
	M06-2X							9.507		9.476
	PBEPBE							9.746		9.681
	PBEPBEultrafine							9.746		9.681
	PBE1PBE							9.689		9.623
	HSEh1PBE							9.721		9.655
	TPSSh							9.730		9.665
	wB97X-D	9.627		9.687		9.675	9.718	9.786		9.724
	B97D3							9.753		9.679
Moller Plesset perturbation	MP2	8.877		8.945		8.920	8.975	9.588		9.537
	MP2=FULL							9.584		9.547
	MP3							9.638
	MP3=FULL							9.630
	MP4							9.688
	MP4=FULL							9.682
	B2PLYP							9.702		9.638
	B2PLYP=FULL							9.701		9.640
	B2PLYP=FULLultrafine							9.701		9.640
Configuration interaction	CID							9.458		9.383
Configuration interaction	CISD							9.459		9.383
Quadratic configuration interaction	QCISD							9.615		9.564
	QCISD(T)							9.675		9.624
	QCISD(T)=FULL							9.668		9.626
Coupled Cluster	CCD							9.607		9.555
	CCSD							9.613		9.561
	CCSD=FULL							9.604		9.561
	CCSD(T)							9.670		9.623
	CCSD(T)=FULL							9.667		9.626

	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 AsH3 (Arsine)

Calculated Ionization Energy for AsH₃ (Arsine)