CCCBDB Ionization Energy page 2

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

composite	G2	10.137
	G3	10.085
	G3B3	10.104
	G3MP2	10.102
	G4	10.117
	CBS-Q	10.115

		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	cc-pV(T+d)Z	daug-cc-pVTZ
hartree fock	HF	6.632	8.000	8.000	8.302	8.411	8.401	8.544	8.439	8.446	8.441		8.507	8.384	8.508	8.549	8.571	8.570	8.572	8.508	8.569
density functional	LSDA	8.485	9.919	9.919	10.358	10.553	10.579	10.848	10.686	10.724	10.648		10.836	10.575	10.845		10.925	10.959		10.845
	BLYP	7.966	9.129	9.129	9.485	9.720	9.740	10.032	9.838	9.874	9.786		10.003	9.741	9.988			10.120		9.988
	B1B95	8.045	9.227	9.227	9.577	9.786	9.786	10.004	9.856	9.885	9.853		9.973	9.795	9.979		10.060	10.071
	B3LYP	8.077	9.291	9.291	9.648	9.848	9.860	10.108	9.946	9.976	9.908		10.085	9.856	10.078	10.145	10.167	10.187	10.191	10.079
	B3LYPultrafine		9.291			9.848	9.860	10.108	9.946				10.085	9.856	10.079		10.167	10.188
	B3PW91	8.083	9.303	9.303	9.637	9.825	9.837	10.044	9.908	9.936	9.889		10.017	9.836	10.023					10.023
	mPW1PW91	8.021	9.258	9.258	9.584	9.766	9.773	9.981	9.840	9.867	9.826		9.949	9.777	9.954		10.035	10.045		9.938
	M06-2X	8.097	9.377	9.377	9.695	9.891	9.885	10.082	9.981	10.002	9.954	10.197	10.089	9.890	10.117		10.140	10.199
	PBEPBE	8.025	9.235	9.235	9.577	9.804	9.821	10.081	9.900	9.938	9.877		10.049	9.832	10.046		10.150	10.166		10.046
	PBEPBEultrafine		9.235			9.805	9.821	10.081	9.900				10.049	9.832	10.046		10.150	10.166
	PBE1PBE	7.955	9.220	9.220	9.554	9.740	9.740	9.957	9.812	9.840	9.802		9.929	9.749	9.933		10.014	10.027
	HSEh1PBE	7.950		9.212	9.544	9.729	9.737		9.804	9.832	9.790		9.924	9.737			10.005	10.019
	TPSSh		9.175	9.175	9.471	9.662	9.670	9.879	9.741		9.712		9.848	9.661	9.846		9.922	9.940
	wB97X-D			9.310		9.847		10.063		9.940			10.007	9.812	10.011			10.096
	B97D3		9.254			9.812		10.067		9.924		10.141	10.018		10.014			10.122			10.121
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Moller Plesset perturbation	MP2	6.927	8.646	8.646	9.067	9.484	9.600	9.830	9.549	9.743	9.849		9.834	9.623	10.056	10.202	10.032	10.206	10.264	10.056
	MP2=FULL	6.927	8.648	8.648	9.069	9.487	9.605	9.835	9.555	9.749	9.856		9.839	9.628	10.059	10.211	10.037	10.212	10.273	10.059
	MP3					9.372		9.711					9.695	9.522	9.912
	MP3=FULL					9.374		9.697					9.698	9.525	9.913
	MP4		8.620			9.416				9.694			9.782	9.568	10.009		9.981	10.157
	MP4=FULL		8.621			9.418				9.698				9.572	10.010		9.984	10.162
	B2PLYP	7.630	9.018	9.018	9.392	9.653	9.693	9.933	9.735	9.814	9.805		9.919	9.699	9.982		10.042	10.105
	B2PLYP=FULL	7.630	9.018	9.018	9.393	9.654	9.695	9.935	9.737	9.815	9.807		9.920	9.701	9.983		10.043	10.107
	B2PLYP=FULLultrafine					9.654
Configuration interaction	CID		8.520	8.520	8.902	9.276			9.330
Configuration interaction	CISD			8.519	8.897	9.277			9.334
		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	cc-pV(T+d)Z	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		8.566	8.566	8.956	9.368	9.478	9.684	9.430	9.606	9.713		9.686	9.500	9.885		9.876	10.014
	QCISD(T)					9.390							9.744	9.542	9.966		9.946	10.109
	QCISD(T)=FULL					9.392		9.730						9.545	9.967	10.108	9.948	10.113	10.162
	QCISD(TQ)					9.390		9.725						9.542	9.958		9.942	10.098
	QCISD(TQ)=FULL					9.393		9.729						9.546	9.959		9.945	10.103
Coupled Cluster	CCD		8.567	8.567	8.960	9.365	9.478	9.677	9.424	9.603	9.714		9.678	9.499	9.881		9.865	10.007
	CCSD					9.364					9.711		9.680	9.498	9.880	10.001	9.870	10.008	10.050
	CCSD=FULL					9.366					9.716		9.684	9.501	9.882	10.009	9.873	10.013
	CCSD(T)					9.388							9.741	9.541	9.964	10.098	9.943	10.106
	CCSD(T)=FULL					9.391							9.745	9.544	9.965	10.106	9.946	10.111	10.160
		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	cc-pV(T+d)Z	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	8.306	8.417	8.362	8.463	8.385	8.387			8.542
density functional	B3LYP	9.623	9.789	9.709	9.874	9.768	9.765			10.134
density functional	PBEPBE									10.102
Moller Plesset perturbation	MP2	9.118	9.533	9.239	9.626	9.224	9.228			10.110

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for NH3 (Ammonia)

Calculated Ionization Energy for NH₃ (Ammonia)