return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for CNH2 (Aminomethylidyne radical)

20 09 09 14 00
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 8.163
G3 8.235
G3B3 8.255
G4 8.251
CBS-Q 8.205

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 6.112 7.721 7.721 7.844 7.690 7.660 7.827 7.829 7.804 7.674   7.834 7.753 7.799 7.815 7.866 7.828 7.825 7.825
density functional LSDA 6.801 8.586 8.586 8.701 8.639 8.620 8.869 8.868 8.846 8.644     8.740 8.864   8.930 8.910    
BLYP 6.402 8.022 8.022 8.136 8.067 8.047 8.325 8.279 8.260 8.073     8.168 8.294          
B1B95 6.486 8.075 8.075 8.177 8.076 8.076 8.262 8.244 8.222 8.069     8.158 8.231   8.304 8.272    
B3LYP 6.629 8.232 8.232 8.347 8.260 8.237 8.480 8.452 8.431 8.258   8.504 8.350 8.451 8.480 8.528 8.501 8.501  
B3LYPultrafine         8.260                       8.501    
B3PW91 6.695 8.327 8.327 8.410 8.332 8.307 8.506 8.502 8.479 8.325     8.413 8.486          
mPW1PW91 6.695 8.327 8.327 8.410 8.328 8.301 8.504 8.491 8.467 8.318     8.407 8.475   8.544 8.515    
M06-2X     8.071                                
PBEPBE 6.507 8.190 8.190 8.280 8.222 8.198 8.443 8.410 8.389 8.220     8.314 8.417   8.493 8.474    
PBE1PBE         8.287                            
TPSSh         8.292   8.464     8.283       8.444          
wB97X-D     8.191   8.194   8.378   8.340     8.381 8.378 8.332     8.366    
B97D3   8.166     8.182   8.389   8.339   8.411 8.404   8.359     8.410    
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 5.297 7.450 7.450 7.617 7.695 7.736 7.979 7.930 7.976 7.911   8.010 7.891 8.133 8.200 8.141 8.213 8.233  
MP2=FULL 5.294 7.447 7.447 7.615 7.696 7.736 7.980 7.932 7.978 7.910     7.891 8.131 8.207 8.140 8.208 8.240  
MP3         7.703                            
MP4   7.377     7.632       7.932         8.116          
Configuration interaction CID   7.489 7.489 7.649 7.690     7.913                      
CISD   7.490 7.490 7.646 7.690     7.914                      
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   7.442 7.442 7.602 7.671 7.712 7.946 7.913 7.960 7.912     7.878 8.125   8.130 8.200    
QCISD(T)         7.641               7.855 8.123          
Coupled Cluster CCD   7.437 7.437 7.603 7.665 7.705 7.935 7.904 7.949 7.898     7.866 8.109   8.108 8.180    
CCSD         7.676               7.882 8.128          
CCSD(T)         7.642               7.855 8.124 8.195 8.130 8.210 8.226  
CCSD(T)=FULL         42.862               7.856 8.122 8.203 8.130 8.205    
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 8.101 7.883 8.085 7.868 8.053 8.053     7.817
density functional B3LYP 8.650 8.493 8.637 8.497 8.600 8.586     8.484
PBEPBE                 8.450
Moller Plesset perturbation MP2 7.899 7.919 7.916 7.944 7.856 7.856     8.167
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.