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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) TZVP 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 7.472 7.551 7.582 7.594 7.596 7.598
density functional LSDA 7.285 8.687 8.687 8.921 9.081 9.087 9.305 9.210 9.223 9.109 9.302 9.088 9.294   9.344 9.373  
SVWN   8.687     9.081 9.087 9.305 9.210 9.223 9.109   9.088 9.294   9.344 9.373  
BLYP 6.866 8.039 8.039 8.239 8.417 8.420 8.664 8.545 8.561 8.432 8.656 8.429 8.631     8.723  
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 8.651 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 7.151 8.442 22.818 8.630 8.809 8.800 8.958 8.891 8.902 8.827 8.966 8.787 8.977   8.968 9.035  
PBEPBE 6.926 8.150 8.150 8.326 8.506 8.505 8.717 8.608 8.621 8.522 8.702 8.517 8.687   8.753 8.771  
PBEPBEultrafine   8.150     8.506 8.505 8.718 8.609     8.703 8.516 8.688   8.754 8.772  
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  
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
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 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) TZVP 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) TZVP 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)
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 8.469 8.631 8.562 8.711 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.