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Calculated Ionization Energy for H2CN (H2CN)

Experimental Ionization Energy is 9.4 ± 0.1 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 10.350
G3 10.430
CBS-Q 10.444

Ionization Energies in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 9.514 10.266 10.266 10.395 10.206 10.184 10.252 10.217 10.195 10.124 10.224 10.186 10.141 10.173 10.183 10.213 10.189 10.187
ROHF   10.266 10.266 10.395 10.206 10.184 10.150 10.217 10.195       10.141 10.173   10.213 10.189  
density functional LSDA 9.576 10.585 10.585 10.739                            
BLYP 9.153 10.036 10.036 10.199                            
B1B95 9.360 10.189 10.189 10.306                            
B3LYP 9.478 10.371 10.371 10.523 10.426                 10.478        
B3PW91 9.581 10.477 10.477 10.586                            
mPW1PW91 9.605 10.502 10.502 10.608                            
M06-2X     10.366                              
PBEPBE 9.297 10.208 10.208 10.335                            
wB97X-D     10.389                           10.417  
B97D3   10.267                             10.364  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 8.104     9.723 9.911                 10.200        
MP2=FULL 8.100     9.721                            
ROMP2 8.579     10.122                            
MP4   9.499                                
Configuration interaction CID   9.755 9.755 9.919                            
CISD   9.816 9.816 9.983                            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   9.844 9.844 10.022                            
Coupled Cluster CCD   9.692 9.692 9.862                         10.529  
CCSD(T)=FULL         45.110                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         10.529 10.274 10.535 10.253 10.536 10.537
density functional B3LYP         10.677   10.684   10.661 10.653
Moller Plesset perturbation MP2         9.853          
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.