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Calculated Ionization Energy for H2CN (Dihydrogen cyanide radical)

20 09 09 14 00
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
composite G2 10.350
G3 10.430
G3B3 10.342
G4 10.338
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 10.141 10.173 10.183 10.213 10.189 10.187 10.188
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                            
TPSSh         10.433                          
wB97X-D     10.389                         10.417    
B97D3   10.267                 10.366         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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 10.529 10.274 10.535 10.253 10.536 10.537     10.186
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.