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	10.533
	G3	10.516
	CBS-Q	10.537

		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	7.383	8.896	8.896	8.739	8.646	8.643	8.747	8.726	8.733	8.611	8.760	8.770	8.702	8.738	8.749	8.720	8.745	8.751	8.746
density functional	LSDA											11.025						11.011
	BLYP	8.874	10.008	10.008	9.929	9.893	9.900	10.078	10.096	10.106	9.907	10.160	10.148	10.006	10.134		10.110	10.153
	B1B95	9.094	10.207	10.207	10.108	10.076	9.949	10.192	10.200	10.205	10.077	10.241	10.235	10.149	10.220		10.188	10.231
	B3LYP	9.014	10.206	10.206	10.106	10.064	10.070	10.219	10.238	10.248	10.072	10.294	10.284	10.163	10.272	10.286	10.241	10.285	10.291
	B3LYPultrafine		10.206			10.064	10.069	10.219	10.237			10.294	10.284	10.163	10.272		10.241	10.285
	B3PW91	9.084	10.271	10.271	10.143	10.099	10.104	10.216	10.236	10.244	10.100	10.273	10.266	10.174	10.254		10.220	10.262
	mPW1PW91	9.030	10.237	10.237	10.105	10.057	10.060	10.177	10.188	10.196	10.054	10.228	10.225	10.134	10.209		10.178	10.220
	M06-2X	9.042	10.265	10.264	10.164	10.080	10.079	10.196	10.225	10.235	10.101		10.250	10.163	10.262		10.204	10.272
	PBEPBE	9.049	10.196	10.196	10.099	10.062	10.064	10.211	10.223	10.228	10.064	10.271	10.264	10.154	10.250		10.229	10.266
	PBEPBEultrafine		10.195			10.061	10.063	10.211	10.223			10.271	10.264	10.153	10.250		10.229	10.266
	PBE1PBE	8.991	10.218	10.218	10.095	10.047	10.047	10.167	10.176	10.182	10.043	10.215	10.212	10.123	10.198		10.170	10.209
	HSEh1PBE	8.975	10.204	10.204	10.080	10.031	10.033	10.153	10.164	10.171	10.027	10.204	10.202	10.109	10.188		10.157	10.198
	TPSSh	9.003	10.165	10.165	10.037	9.974	9.979	10.096	10.104	10.111	9.972	10.143	10.146	10.047	10.132	10.145	10.095	10.145	10.148
	wB97X-D	8.992	10.232	10.232	10.099	10.050	10.060	10.172	10.191	10.203	10.052	10.228	10.218	10.038	10.196	10.213	10.176	10.206	10.216
	B97D3	8.987	10.118	10.118	10.017	9.966	9.973	10.114	10.120	10.131	9.968	10.171	10.166	10.069	10.147	10.162	10.132	10.162	10.165
		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	8.243	9.933	9.933	9.840	9.944	10.025	10.167	10.140	10.245	10.205	10.455	10.271	10.165	10.436	10.521	10.306	10.493	10.545
	MP2=FULL	8.245	9.935	9.935	9.843	9.958	10.039	10.179	10.154	10.259	10.226	10.477	10.282	10.175	10.466	10.547	10.316	10.523	10.569
	MP3					9.803		10.012				10.265	10.102	10.021	10.253
	MP3=FULL					9.814		10.022
	MP4		9.973			9.954				10.236		10.440	10.268	10.143	10.422		10.285	10.473
	MP4=FULL		9.975			9.965				10.249		10.463		10.152	10.452		10.294	10.504
	B2PLYP	8.696	10.079	10.079	9.982	9.983	10.011	10.155	10.155	10.194	10.064	10.290	10.227	10.118	10.269		10.213	10.294
	B2PLYP=FULL	8.697	10.080	10.080	9.982	9.986	10.015	10.158	10.159	10.198	10.070	10.296	10.230	10.120	10.277		10.215	10.302
Configuration interaction	CID		9.742	9.742	9.621	9.625			9.769			9.975
Configuration interaction	CISD			9.761	9.645	9.643			9.785			9.987
		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		9.934	9.934	9.833	9.863	9.936	10.052	10.018	10.109	10.061	10.263	10.132	10.042	10.250		10.151
	QCISD(T)					9.957			10.125			10.407	10.252	10.147	10.392		10.277	10.438
	QCISD(TQ)					9.949		10.151						10.144	10.379
Coupled Cluster	CCD		9.913	9.913	9.805	9.821	9.897	10.011	9.978	10.072	10.029	10.229	10.092	10.008	10.218		10.122
	CCSD					9.854					10.054	10.256	10.125	10.035	10.244		10.145
	CCSD=FULL					9.865					10.073	10.277	10.135	10.043			10.153
	CCSD(T)					9.955	10.036	10.158	10.124	10.225	10.181	10.407	10.250	10.147	10.392	10.463	10.277	10.438
	CCSD(T)=FULL					9.966						10.428	10.261	10.154	10.420	10.487	10.284	10.466
		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	8.620	8.520	8.759	8.682	8.819	8.823			8.750
density functional	B3LYP	9.935	9.876	10.088	10.051	10.181	10.176			10.282
	PBEPBE									10.261
	wB97X-D	9.917	9.855	10.073	10.042	10.152	10.149
Moller Plesset perturbation	MP2	9.687	9.813	9.898	10.017	9.938	9.944			10.458

	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 C2H4 (Ethylene)

Calculated Ionization Energy for C₂H₄ (Ethylene)