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Calculated Ionization Energy for NCl (nitrogen monochloride)

20 09 09 14 00
Experimental Ionization Energy is 10.84 ± 0.02 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 PM3  
composite G2 10.762
G3 10.868
G3B3 10.823
G4 10.849
CBS-Q 10.830

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 10.148 11.382 11.196 11.511 11.243 11.243 11.256 11.242 11.242 11.064   11.261 11.238 11.071 11.041 11.222 11.083 11.048   11.078
ROHF 11.566 12.562 11.644 12.511 11.309 11.309 11.317 11.302 11.302 11.097     11.306 11.111 11.071 11.292 11.120 11.076    
density functional LSDA 10.747 11.822 11.310 11.912 11.267 11.267 11.366 11.313 11.313 11.175     11.242 11.258 11.256 11.373 11.298 11.277    
BLYP 10.186 11.179 10.703 11.282 10.656 10.656 10.781 10.723 10.723 10.558     10.620 10.644            
B1B95 10.806   11.065 11.721 10.918 10.918 10.984 10.934 10.934 10.802     10.904 10.844 10.832 10.981   10.847    
B3LYP 10.811 11.762 11.174 11.829 11.074 11.074 11.162 11.112 11.112 10.953   11.170 11.048 11.016 11.008 11.156 11.054 11.025    
B3LYPultrafine         11.075                       11.055      
B3PW91 10.932 11.873 11.270 11.894 11.127 11.127 11.182 11.137 11.137 11.005     11.118 11.046            
mPW1PW91 11.007 11.940 11.312 11.957 11.162 11.162 11.217 11.171 11.171 11.035     11.151 11.074            
M06-2X     11.340   11.148                              
PBEPBE 10.348 11.344 10.845 11.415 10.772 10.772 10.870 10.813 10.813 10.680     10.749 10.744 10.745     10.770    
PBE1PBE         11.112                              
HSEh1PBE   9.668     11.110   11.110             10.972            
TPSSh         11.025   11.082     10.904       10.956            
wB97X-D     11.290   11.123   11.170   11.120     11.167 11.170 11.007     11.030      
B97D3   11.519     10.881   10.963   10.918   10.847 10.972   10.839     10.881      
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   11.871 10.996 11.943 10.856 10.856 10.905 10.840 10.840 10.941   10.984 10.931 11.002   11.150 11.081      
MP2=FULL   11.872 10.990 11.943 10.841 10.841 10.891 10.829 10.829 10.913     10.921 10.976     11.046   10.923  
ROMP2 12.403   16.969 15.507 17.970 17.970 18.058 18.334 18.334 19.595     18.076 20.196 20.988 18.534 20.406 21.092    
MP3         10.993                              
MP3=FULL         10.979   11.025                          
MP4   11.787     10.756       10.734         10.943            
B2PLYP         10.803                 10.811            
Configuration interaction CID   11.764 11.169 11.848 11.024     11.018                        
CISD     11.019   10.902     10.905                        
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   11.130 10.665 11.196 10.602 10.602 10.660 10.613 10.613 10.775     10.666 10.831            
QCISD(T)         10.461               10.519 10.687   10.760 10.786      
Coupled Cluster CCD   11.794 11.093 11.881 10.970 10.970 11.017 10.962 10.962 11.078     11.043 11.141   11.250 11.214      
CCSD         10.654                              
CCSD(T)                         10.576 10.740 10.825 10.813 10.837 10.864    
CCSD(T)=FULL                             10.821     10.858    
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 cc-pV(T+d)Z 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 11.609 11.290 11.529 11.242 11.720 11.522     11.041
density functional B3LYP 11.927 11.208 11.852 11.157 12.010 11.869     11.001
PBEPBE                 10.740
Moller Plesset perturbation MP2 11.927 11.076 11.917 11.040 12.094 11.959     10.966
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.