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XVII.C.1.

Calculated Ionization Energy for NCl (nitrogen monochloride)

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 AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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 11.033
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  
SVWN   11.822     11.267   11.366                      
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 11.065 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 10.980
B3LYPultrafine         11.075                          
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         11.148                          
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         11.052                          
TPSSh             11.082                      
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 11.575 12.572 11.652 12.520 11.304 11.304 11.310 11.293 11.293 11.083   11.304 11.094 11.044 11.290 11.100 11.049  
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                    
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   10.813 10.837    
CCSD(T)=FULL         10.508                          

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 11.609 11.290 11.529 11.242 11.720 11.522
density functional B3LYP 11.927 11.208 11.852 11.157 12.010 11.869
Moller Plesset perturbation MP2 11.927 11.076 11.917 11.040 12.094 11.959
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.