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Calculated Ionization Energy for CH3NH2 (methyl amine)

Experimental Ionization Energy is 9.0422 ± 0.0012 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 9.030
G3 8.986
G3B3 8.971
G4 8.963
CBS-Q 8.991

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 5.737 7.164 7.164 7.376 7.489 7.480 7.588 7.515 7.517 7.491   7.559 7.577 7.472 7.551 7.582 7.594 7.596 7.598
density functional BLYP 6.866 8.039 8.039 8.239 8.417   8.664 8.545 8.561     8.656              
B1B95 6.992 8.220 8.220 8.427 8.572 8.874 8.760 8.942 8.681 8.607   8.721   8.585 8.713   8.760 8.777  
B3LYP 7.051 8.278 8.278 8.483 8.647 8.648 8.850 8.749 8.762 8.661   8.844 8.865 8.651 8.826 8.875 8.882 8.902 8.906
B3LYPultrafine   8.278     8.648 8.648 8.851 8.750       8.844   8.651 8.827   8.882 8.903  
B3PW91 7.069 8.300 8.300 8.481 8.643 8.644 8.809 8.726 8.738 8.658   8.797   8.646 8.786        
mPW1PW91 7.027 8.275 8.275 8.455 8.613 8.611 8.777 8.691 8.701 8.625   8.761   8.617 8.749   8.802 8.814  
M06-2X     8.443 8.630 8.809 8.800 8.958   8.902 8.827   8.966   8.787 8.977   8.968 9.035  
PBEPBE 6.926 8.150 8.150                                
PBEPBEultrafine   8.150                                  
PBE1PBE 6.959 8.238 8.238 8.421 8.581 8.581 8.746 8.656 8.666 8.594   8.732   8.582 8.720   8.772 8.786  
HSEh1PBE 6.956 8.231 8.231 8.415 8.574 8.572 8.742 8.650 8.660 8.586   8.728   8.574 8.714   8.767 8.781  
TPSSh   8.195 8.195 8.350 8.511 8.510 8.677 8.589       8.662   8.508 8.647   8.697 8.715  
B97D3                     8.778                
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 6.014 7.846 7.846 8.145 8.507 8.628 8.827 8.598 8.779 8.816   8.848 9.083 8.673 9.038 9.159 8.998 9.159 9.210
MP2=FULL 6.015 7.847 7.847 8.146 8.508 8.630 8.829 8.602 8.782 8.814   8.851   8.675 9.033 9.161 9.000 9.159 9.210
MP3         8.386   8.469         8.705   8.567 8.886        
MP3=FULL         8.387   8.690         8.707   8.568 8.880        
MP4   7.803     8.415       8.710     8.779   8.599 8.966   8.930 9.086  
MP4=FULL   7.804     8.416       8.712         8.600 8.959   8.931 9.085  
B2PLYP 6.663 8.090 8.090 8.324 8.540 8.577 8.776 8.633 8.697 8.641   8.777   8.593 8.819   8.852 8.911  
B2PLYP=FULL 6.664 8.091 8.091 8.324 8.540 8.577 8.776 8.634 8.698 8.641   8.777   8.593 8.818   8.852 8.911  
Configuration interaction CID   7.677 7.677 7.944 8.241     8.309                      
CISD   7.657 7.657 7.917 8.218     8.289                      
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   7.723 7.723 7.992 8.328 8.457 8.633 8.413 8.589 8.622   8.649   8.499 8.807   8.788 8.909  
QCISD(T)         8.353             8.705   8.538 8.881   8.853 8.995  
QCISD(T)=FULL         8.353   8.674             8.539 8.875   8.853 8.994  
QCISD(TQ)         8.353   8.672             8.539     8.848    
QCISD(TQ)=FULL         8.354   8.674             8.540     8.848    
Coupled Cluster CCD   7.762 7.762 8.045 8.385 8.510 8.681 8.467 8.642 8.684   8.697   8.554 8.865   8.839 8.966  
CCSD         8.334         8.629   8.653   8.506 8.813   8.792 8.915  
CCSD=FULL         8.335         8.628   8.656   8.507 8.808   8.793 8.915  
CCSD(T)         8.354             8.706   8.540 8.883   8.854 8.996  
CCSD(T)=FULL         8.354             8.708   8.541 8.876   8.853 8.996  
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 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         7.361 7.494 7.420 7.529 7.440 7.443
density functional B3LYP                 8.573 8.571
Moller Plesset perturbation MP2         8.182 8.564 8.297 8.647 8.278 8.281
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.