CCCBDB Ionization Energy page 2

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semi-empirical	PM3
composite	G2	8.360
	G3	8.477
	G3B3	8.465
	G3MP2	8.691
	G4	8.469
	CBS-Q	8.473

		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	7.323	8.348	8.348	8.308	8.245	8.222	8.311	8.318	8.284	8.163	8.271	8.289	8.278	8.257	8.262	8.308	8.264	8.264	8.261
hartree fock	ROHF	6.738	8.053	8.053	7.985	7.966	7.943	8.050	8.056	8.023	7.893			8.013	8.009	8.016	8.054	8.019	8.019
density functional	LSDA	7.643	8.883	8.883	8.833	8.780	8.716	8.880	8.914	8.824	8.626			8.768	8.805		8.862	8.818
	BLYP	7.247	8.311	8.311	8.270	8.281	8.268	8.462	8.440	8.415	8.237	8.464	8.460	8.359	8.432		8.482	8.458
	B1B95	7.406	8.487	8.487	8.433	8.385	8.333	8.471	8.642	8.400	8.227	8.361	8.402	8.367	8.346		8.413	8.358
	B3LYP	7.485	8.574	8.574	8.525	8.531	8.515	8.677	8.667	8.639	8.451	8.644	8.671	8.598	8.627	8.636	8.691	8.642	8.644
	B3LYPultrafine		8.575			8.531	8.515	8.677	8.667		8.452	8.644	8.672	8.598	8.627		8.691	8.642
	B3PW91	7.599	8.699	8.699	8.619	8.629	8.588	8.713	8.737	8.644	8.487	8.630	8.665	8.621	8.616		8.677	8.626
	mPW1PW91	7.607	8.689	8.713	8.632	8.617	8.567	8.697	8.722	8.640	8.485	8.628	8.668	8.599	8.591		8.679	8.626
	M06-2X	7.442	8.604	8.604	8.525	8.455	8.379	8.516	8.580	8.479	8.270	8.450	8.479	8.411	8.446		8.475	8.456
	PBEPBE	7.405	8.518	8.518	8.453	8.469	8.411	8.579	8.598	8.498	8.325	8.511	8.544	8.458	8.491		8.551	8.512
	PBEPBEultrafine		8.518			8.469	8.412	8.579	8.599		8.326	8.511	8.544	8.458	8.492		8.552	8.512
	PBE1PBE	7.535	8.672	8.672	8.598	8.606	8.606	8.668	8.688	8.589	8.433	8.578	8.618	8.571	8.565		8.629	8.577
	HSEh1PBE	7.534	8.668	8.668	8.594	8.600	8.540	8.672	8.693	8.595	8.438	8.585	8.625	8.573	8.574		8.633	8.585
	TPSSh	7.573	8.658	8.658	8.564	8.578	8.561	8.688	8.683	8.626	8.473	8.620	8.655	8.602	8.610	8.618	8.659	8.625	8.625
	wB97X-D	7.489	8.576	8.576	8.496	8.503	8.491	8.614	8.611	8.532	8.371	8.511	8.551	8.601	8.487	8.498	8.565	8.497	8.505
	B97D3	7.478	8.506	8.506	8.418	8.439	8.424	8.571	8.559	8.533	8.364	8.537	8.565	8.497	8.522	8.534	8.578	8.543	8.545
		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	6.237	7.907	7.907	7.859	7.781	7.793	7.949	7.932	7.904	7.775	8.009	7.899	7.920	8.008	8.033	8.040	8.041	8.048
	MP2=FULL	6.234	7.905	7.905	7.857	7.778	7.793	7.948	7.932	7.902	7.779	8.007	7.899	7.918	7.999	8.037	8.035	8.035	8.050
	ROMP2	9.677	12.442	12.442	12.366	14.238	14.704	14.865	14.667					14.698
	MP3					7.968		8.000				8.220	8.092	8.131	8.220
	MP3=FULL		7.980	7.980	7.932	7.965	7.999	8.144	8.123	8.113	7.994	8.217	8.093	8.129	8.207		8.249	8.242
	MP4		7.905			7.885				8.033		8.152	8.012	8.061	8.143		8.195	8.184
	MP4=FULL		7.904			7.883				8.030		8.154		8.059	8.131		8.190	8.187
	B2PLYP	7.064	8.351	8.351	8.309	8.347	8.313	8.471	8.494	8.407	8.245	8.444	8.427	8.394	8.433		8.494	8.454
	B2PLYP=FULL	7.064	8.351	8.351	8.309	8.347	8.313	8.470	8.494	8.406	8.244	8.442	8.426	8.393	8.427		8.492	8.450
	B2PLYP=FULLultrafine	7.064	8.351	8.351	8.309		8.359	8.514	8.494	8.495	8.353	8.558	8.516				8.572
Configuration interaction	CID		8.056	8.056	8.009	8.075			8.204			8.252		8.209	8.255
Configuration interaction	CISD		8.115	8.115	8.075	8.115			8.277			8.306		8.279	8.310
		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		8.193	8.193	8.165	8.199	8.263	8.419	8.371	8.363	8.246	8.442	8.329	8.396	8.445		8.508	8.474
	QCISD(T)					8.191			8.331			8.420	8.289	8.352	8.417		8.479	8.464
	QCISD(T)=FULL					8.190		8.352				8.407		8.350	8.396	8.441	8.474	8.439
Coupled Cluster	CCD		8.033	8.033	7.985	8.022	8.051	8.189	8.167	8.158	8.037	8.253	8.134	8.178	8.253		8.293
	CCSD					8.220	8.269	8.398	8.391	8.369	8.254	8.447	8.334	8.401	8.452	8.469	8.513	8.480
	CCSD=FULL					8.220					8.251	8.438	8.332	8.398	8.430	8.464	8.506	8.462
	CCSD(T)					8.195	8.217		8.328	8.318	8.209	8.411	8.286	8.350	8.412	8.449	8.476	8.459
	CCSD(T)=FULL					8.195						8.403	8.285	8.347	8.402	8.436	8.470	8.442	8.449
		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	8.474	8.384	8.456	8.332	8.453	8.454			8.264
density functional	BLYP									8.452
	B1B95									8.360
	B3LYP	8.689	8.681	8.709	8.685	8.689	8.684			8.642
	B3LYPultrafine									8.642
	B3PW91									8.628
	mPW1PW91									8.629
	M06-2X									8.435
	PBEPBE									8.509
	PBEPBEultrafine									8.509
	PBE1PBE									8.578
	HSEh1PBE									8.587
	TPSSh									8.622
	wB97X-D	8.585	8.579	8.595	8.574	8.627	8.623			8.509
	B97D3									8.537
Moller Plesset perturbation	MP2	8.019	7.921	8.017	7.897	7.998	7.994			8.022
	MP2=FULL									8.020
	MP3									8.231
	MP3=FULL									8.228
	MP4									8.158
	MP4=FULL									8.168
	B2PLYP									8.447
	B2PLYP=FULL									8.445
	B2PLYP=FULLultrafine									8.552
Configuration interaction	CID									8.264
Configuration interaction	CISD									8.320
Quadratic configuration interaction	QCISD									8.457
	QCISD(T)									8.435
	QCISD(T)=FULL									8.432
Coupled Cluster	CCD									8.265
	CCSD									8.462
	CCSD=FULL									8.455
	CCSD(T)									8.430
	CCSD(T)=FULL									8.424

	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 C2H3 (vinyl)

Calculated Ionization Energy for C₂H₃ (vinyl)