National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

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
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 7.596
density functional BLYP 6.866 8.040 8.040 8.238 8.418   8.664 8.546 8.561     8.656              
B1B95 7.008 8.201 8.201 8.405 8.573 8.573 8.737 8.645 8.657 8.591   8.721 8.570 8.714   8.761 8.778    
B3LYP 7.051 8.278 8.278 8.483 8.648 8.648 8.851 8.750 8.763 8.662   8.844 8.651 8.826 8.875 8.882 8.903 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 8.644 8.645 8.809 8.727 8.739 8.659   8.797 8.646 8.787          
mPW1PW91 7.027 8.275 8.275 8.455 8.613 8.611 8.777 8.691 8.702 8.626   8.761 8.617 8.749   8.802 8.815    
M06-2X       8.630 8.808 8.799 8.958   8.898 8.826 9.028 8.965 8.785 8.975   8.967 9.033    
PBEPBE 6.926 8.150 8.150                                
PBEPBEultrafine   8.150                                  
PBE1PBE 6.959 8.238 8.238 8.422 8.582 8.582 8.746 8.656 8.666 8.595   8.732 8.582 8.720   8.773 8.787    
HSEh1PBE 6.956 8.231 8.231 8.415 8.575 8.573 8.743 8.650 8.661 8.586   8.728 8.574 8.715   8.767 8.781    
TPSSh   8.196 8.196 8.349 8.511 8.510 8.678 8.589       8.662 8.508 8.648   8.698 8.716    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 8.323 8.540 8.577 8.776 8.633 8.697 8.642   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   8.778 8.594 8.818   8.852 8.911    
B2PLYP=FULLultrafine         8.540               8.593 8.818     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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 8.990 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 8.991 8.854 8.996    
CCSD(T)=FULL         8.354             8.708 8.541 8.876 8.993 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 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 7.361 7.494 7.420 7.529 7.440 7.443     7.577
density functional B3LYP         8.572 8.571     8.865
Moller Plesset perturbation MP2 8.182 8.564 8.297 8.647 8.278 8.281     9.083
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.