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Calculated Ionization Energy for CH3NH3 (methyl ammonium radical)

20 09 09 14 00
Experimental Ionization Energy is 4.3 ± 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 G4 4.951

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         2.395   3.341 2.738 2.735     2.935 2.471 2.854 3.113 3.615 3.612 3.612 3.614
density functional LSDA   3.724 3.724 4.049 4.065 4.060 4.909 4.577 4.568 4.024     4.350 4.645   5.052 5.037    
BLYP 2.188     3.544 3.573 3.551 4.334 3.989 3.982 3.511     3.802 4.062          
B1B95       3.153 3.201 2.857 4.025 3.638 3.630 3.141     3.415 3.708     4.182    
B3LYP 2.339     3.459 3.495 3.470 4.305 3.934 3.927 3.434   4.099 3.729 4.012 4.185 4.475 4.458 4.457  
B3LYPultrafine         3.495                       4.458    
B3PW91       3.408     4.197 3.853 3.846       3.652 3.917          
mPW1PW91       3.347     4.154 3.796 3.788       3.594 3.859          
PBEPBE       3.578 3.638 3.618 4.362 4.017 4.010       3.832 4.087          
TPSSh         3.539   4.064             3.794          
wB97X-D             3.918   3.560     3.680 3.918 3.608     4.088    
B97D3             3.942   3.700   3.974 3.809   3.733     4.107    
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   2.010 2.010 2.525 2.612 2.663 3.880 3.358 3.449 2.687   3.639 3.144 3.648 3.874 4.158 4.167    
MP2=FULL   2.008 2.008 2.524 2.609 2.655 3.877 3.355 3.444 2.673     3.139 3.633     4.159    
MP3         2.562                            
MP3=FULL         2.559   3.828                        
MP4   2.071     2.659       3.474                    
B2PLYP                           3.800          
Configuration interaction CID       2.446 2.501     3.160                      
CISD       2.486 2.543     3.170                      
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             3.842 3.329 3.417       3.160 3.588          
QCISD(T)                         3.223     4.211      
Coupled Cluster CCD   2.041 2.041 2.518 2.578 2.626 3.813 3.285 3.368 2.639     3.081 3.544   4.094      
CCSD(T)                         3.220 3.678   4.209      
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     2.913 2.881         2.946
density functional B3LYP     4.080 4.049 3.361 3.359     4.090
PBEPBE                 4.163
Moller Plesset perturbation MP2     3.465 3.524         3.729
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.