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Calculated Ionization Energy for FCO (Carbonyl fluoride)

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 9.356
G3 9.409
G3B3 9.382
G4 9.437
CBS-Q 9.433

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 7.338 9.658 9.658 10.078 9.145 9.145 9.306 9.069 9.069 8.834 9.157 9.069 9.027 9.034 9.188 9.066 9.045
density functional LSDA 7.419 9.741 9.741 10.196 9.628 9.628 9.980 9.725 9.725 9.400 9.854 9.615 9.732   9.888 9.806  
SVWN   9.741     9.628 9.628 9.980 9.725 9.725 9.400   9.615 9.732   9.888 9.806  
BLYP 7.077 9.242 9.242 9.743 9.166 9.166 9.578 9.273 9.273 8.930 9.444 9.163 9.300        
B1B95 7.414 9.540 9.540 9.939 9.255 9.255 9.525 9.275 9.275 8.993 9.389 9.221 9.260   9.424 9.322  
B3LYP 7.484 9.628 9.628 10.098 9.447 9.447 9.781 9.504 9.504 9.190 9.645 9.426 9.507 9.543 9.689 9.584 9.569
B3LYPultrafine   9.628     9.447 9.447 9.781 9.504     9.645 9.426 9.507   9.689 9.584  
B3PW91 7.511 9.696 9.696 10.095 9.437 9.437 9.704 9.466 9.466 9.179 9.573 9.411 9.445        
mPW1PW91 7.539 9.721 9.721 10.116 9.442 9.442 9.712 9.460 9.460 9.181 9.573 9.413 9.442   9.615 9.508  
M06-2X 7.411 9.751 9.354 10.061 9.354 9.354 9.613 9.413 9.413 9.089 9.523 9.304 9.434   9.495 9.485  
PBEPBE 7.105 9.349 9.349 9.785 9.200 9.200 9.558 9.281 9.281 8.968 9.433 9.198 9.295   9.480 9.388  
PBEPBEultrafine   9.349     9.199 9.199 9.558 9.281     9.433 9.198 9.295   9.480 9.388  
PBE1PBE 7.431 9.655 9.655 10.059 9.384 9.384 9.657 9.407 9.407 9.127 9.528 9.360 9.395   9.565 9.463  
HSEh1PBE 7.430 9.650 9.650 10.058 9.384 9.384   9.410 9.410 9.126 9.535 9.358 9.401   9.566 9.468  
TPSSh   9.632 9.632 10.013 9.385 9.385 9.665 9.423   9.132 9.548 9.359 9.416   9.570 9.486  
wB97X-D     9.675   9.375   9.628   9.380   9.464 9.628 9.321     9.375  
B97D3   9.506     9.256       9.313             9.382  
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
Moller Plesset perturbation MP2 5.077 8.579 8.579 9.069 8.793 8.793 9.092 8.742 8.742 8.636 8.906 8.700 8.949 9.045 9.090 9.081 9.100
MP2=FULL 5.075 8.577 8.577 9.066 8.775 8.775 9.072 8.733 8.733 8.547 8.899 8.693 8.909 9.032 9.081 9.022 9.083
MP3         9.087   9.341       9.145 8.965 9.192        
MP3=FULL         9.067   9.319       9.138 8.959 9.145        
MP4   8.612     8.838       8.790   8.951 8.756 9.016   9.179 9.164  
MP4=FULL   8.610     8.819       8.780     8.750 8.972   9.170 9.100  
B2PLYP 6.782 9.288 9.288 9.783 9.193 9.193 9.517 9.208 9.208 8.966 9.362 9.149 9.277   9.455 9.375  
B2PLYP=FULL 6.782 9.287 9.287 9.782 9.188 9.188 9.510 9.205 9.205 8.940 9.359 9.146 9.264   9.452 9.357  
Configuration interaction CID   9.095 9.095 9.595 9.067     8.987                  
CISD   9.101 9.101 9.615 9.064     8.985                  
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
Quadratic configuration interaction QCISD   9.048 9.048 9.615 9.072 9.072 9.365 9.013 9.013 8.909 9.168 8.972 9.205   9.352 9.328  
QCISD(T)         9.011           9.122 8.915 9.173   9.327 9.314  
QCISD(T)=FULL         8.991   9.294         8.908 9.124 9.256 9.317 9.244 9.308
QCISD(TQ)         9.033   9.330         8.933 9.189   9.334 9.325  
QCISD(TQ)=FULL         9.013   9.307         8.926 9.140   9.324    
Coupled Cluster CCD   8.985 8.985 9.497 9.047 9.047 9.311 8.980 8.980 8.874 9.122 8.939 9.165   9.291 9.278  
CCSD         9.075           9.165 8.973 9.204 9.290 9.343 9.324 9.339
CCSD=FULL         9.055           9.157 8.966 9.156 9.272 9.334 9.254  
CCSD(T)         9.012           9.120 8.915 9.171 9.274 9.323 9.311 9.331
CCSD(T)=FULL         8.991           9.111 8.908 9.122 9.254 9.313 9.241 9.305
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

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 10.259 9.342 10.191 9.302 10.050 10.047
density functional B3LYP 10.538 9.834 10.474 9.821 10.242 10.226
Moller Plesset perturbation MP2 9.303 9.045 9.275 9.060 9.108 9.102
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.