CCCBDB Ionization Energy page 2

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semi-empirical	AM1
	PM3
	PM6
composite	G2	5.099
	G3	5.467
	G3B3	5.391
	G4	5.310
	CBS-Q	5.442

		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			2.606	2.630	2.584	3.561	3.265	3.258	2.554		3.484	2.945	3.393	3.652	4.118	4.109	4.108	4.111
density functional	BLYP	3.745	3.745	4.003	4.050	4.022	4.584	4.481	4.468	3.984		4.645	4.281	4.548		4.990	4.964
	B1B95			3.569	3.606	3.606	4.247	4.096	4.083	3.543		4.251	3.856	4.167		4.660	4.642
	B3LYP			3.912	3.950	3.920	4.552	4.424	4.412	3.884		4.588	4.201	4.497	4.671	4.960	4.938	4.937
	B3LYPultrafine				3.950	3.920	4.552	4.424				4.588	4.201	4.497		4.960	4.938
	B3PW91			3.821	3.866	3.840	4.430	4.309	4.296	3.810		4.459	4.087	4.372		4.824	4.804
	mPW1PW91			3.751	3.797	3.766	4.379	4.248	4.234	3.737		4.396	4.024	4.310		4.786	4.765
	M06-2X	3.313	3.315	3.621	3.666	3.604	4.284	4.351		3.575		4.373	3.957			4.601	4.605
	PBEPBE			3.991	4.043	4.017	4.568	4.464	4.451	3.987		4.624	4.264	4.530		4.990	4.968
	PBEPBEultrafine				4.043	4.016	4.568	4.464				4.624	4.264	4.530		4.990	4.968
	PBE1PBE			3.734	3.779	3.779	4.373	4.237	4.224	3.720		4.395	4.011	4.307		4.795	4.777
	HSEh1PBE			3.745	3.785	3.755	4.397	4.260	4.246	3.724		4.416	4.028			4.812	4.793
	TPSSh			3.808	3.974		4.286	4.186	4.173			4.334	4.011	4.242	4.413	4.705	4.679	4.683
	wB97X-D			3.489	3.533	3.522	4.158	4.022	4.014	3.492		4.144	3.779	4.069	4.239	4.578	4.553
	B97D3			3.772			4.176	4.132	4.126		4.259	4.239	3.974	4.158	4.293	4.569	4.553	4.555
		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	2.464	2.464	2.995	3.121	3.157	4.075	3.821	3.920	3.189		4.106	3.610	4.105	4.326	4.617	4.622
	MP2=FULL	2.461	2.461	2.993	3.117	3.147	4.069	3.818	3.914	3.173		4.102	3.603	4.087		4.614	4.611	4.613
	MP3				3.094		4.042					4.072	3.583	4.064
	MP3=FULL	2.463	2.463	2.982	3.089	3.116	4.037	3.786	3.879	3.145		4.068	3.576	4.045		4.592	4.580
	MP4	2.551			3.175				3.953			4.140	3.648	4.142		4.653	4.661
	MP4=FULL	2.549			3.170				3.945				3.641	4.121		4.650	4.649
	B2PLYP			3.513	3.582	3.567	4.301	4.126	4.153	3.561		4.331	3.906	4.273		4.762	4.753
	B2PLYP=FULL			3.513	3.581	3.564	4.299	4.125		3.556		4.330	3.904	4.267		4.761	4.749
	B2PLYP=FULLultrafine			3.513		3.564	4.299	4.125	4.151	3.556		4.330				4.761
Configuration interaction	CID	2.513	2.513	2.964	3.045			3.716
Configuration interaction	CISD			2.995	3.076			3.724
		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			3.078	3.191	3.199	4.045	3.803	3.891	3.240		4.075	3.602	4.060		4.609	4.609
	QCISD(T)				3.241			3.860				4.143	3.670	4.141		4.666	4.672
	QCISD(T)=FULL				3.236		4.090						3.659	4.120	4.346	4.662	4.660	4.660
Coupled Cluster	CCD	2.530	2.530	3.012	3.109	3.130	4.026	3.785	3.868	3.157		4.054	3.570	4.036		4.574	4.567
	CCSD				3.182					3.231		4.074	3.600	4.058	4.278	4.607	4.606
	CCSD=FULL				3.177					3.210		4.069	3.592	4.037	4.263	4.603	4.594
	CCSD(T)				3.238	3.254	4.095	3.858				4.141	3.666	4.143	4.361	4.665	4.672	4.671
	CCSD(T)=FULL				3.233							4.137	3.659	4.122	4.345	4.661	4.659	4.660
		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			3.439	3.424					3.496
density functional	B3LYP	3.757		4.564	4.553	3.754	3.753			4.583
	PBEPBE									4.619
	wB97X-D	3.297		4.111	4.113	3.320	3.320
Moller Plesset perturbation	MP2	2.749	2.815	3.924	4.010	2.831	2.844			4.188

	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 NH4 (Ammonium radical)

Calculated Ionization Energy for NH₄ (Ammonium radical)