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XVII.C.1.

Calculated Ionization Energy for CNH2 (CNH2)

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 PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
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  
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             8.464                    
Moller Plesset perturbation MP2 5.297 7.450 7.450 7.617 7.695 7.736 7.979 7.931 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                  
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  

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 8.101 7.883 8.085 7.868 8.053 8.053
density functional B3LYP 8.650 8.493 8.637 8.497 8.600 8.586
Moller Plesset perturbation MP2 7.899 7.919 7.916 7.944 7.856 7.856
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.