return to home page

XVII.C.1.

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
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
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
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 10.654 10.634 10.783 10.738 10.711 10.597   10.597 10.716   10.757    
BLYP 9.153 10.036 10.036 10.199 10.114 10.093 10.274 10.198 10.173 10.063   10.060 10.201        
B1B95 9.360 10.189 10.189 10.306 10.211 10.108 10.302 10.247 10.221 10.152   10.152 10.225   10.269 10.254  
B3LYP 9.478 10.371 10.371 10.523 10.426 10.403 10.549 10.488 10.462 10.366 10.521 10.366 10.478 10.502 10.517 10.512 10.514
B3LYPultrafine         10.426                     10.512  
B3PW91 9.581 10.477 10.477 10.586 10.491 10.467 10.574 10.532 10.504 10.428   10.427 10.505        
mPW1PW91 9.605 10.502 10.502 10.608 10.510 10.484 10.593 10.547 10.518 10.446   10.448 10.522        
PBEPBE 9.297 10.208 10.208 10.335 10.250 10.226 10.375 10.312 10.284 10.197   10.195 10.306        
PBE1PBE         10.466                        
TPSSh             10.517                    
Moller Plesset perturbation MP2 8.104 9.547 9.547 9.723 9.911 9.968 10.097 9.991 10.047 10.063 10.072 9.974 10.200   10.172 10.262  
MP2=FULL 8.100 9.545 9.545 9.721 9.911 9.970 10.098 9.993 10.050 10.065   9.974 10.208   10.173 10.268  
ROMP2 8.652 9.854 9.854 9.969 9.826 9.797 9.870 9.842 9.820 9.749   9.761 9.809   9.832    
MP3         9.961                        
MP4   9.499     9.803       9.955                
Configuration interaction CID   9.755 9.755 9.919 9.991     10.058                  
CISD   9.816 9.816 9.983 10.002     10.066                  
Quadratic configuration interaction QCISD   9.844 9.844 10.022 10.022 10.091 10.207 10.090 10.160 10.168   10.090 10.293        
QCISD(T)         9.983             10.055 10.278   10.265 6.122  
Coupled Cluster CCD   9.692 9.692 9.862 9.954 10.017 10.132 10.029 10.093 10.104   10.017 10.233   10.207 10.529  
CCSD         10.059                        
CCSD(T)         9.994             10.066 10.286   10.275 6.142  
CCSD(T)=FULL         45.110               10.290        

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
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 10.519 10.684 10.526 10.661 10.653
Moller Plesset perturbation MP2 9.853 9.980 9.824 9.984 9.809 9.805
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.