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XVII.C.1.

Calculated Ionization Energy for SiCl (Clorosilylidyne)

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  
PM6  
composite G4 7.327
CBS-Q 7.249

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 6.281 7.869 7.168 7.849 7.167 7.167 7.178 7.182 7.182 7.023 7.128 7.147 7.043 7.026 7.156 7.051 7.029 7.016
density functional LSDA 5.323 2.293 7.852 8.270 7.842 7.842 7.875 7.894 7.894 7.745   7.822 7.793   7.861      
SVWN   8.307         7.875                      
BLYP   7.677 7.237 7.659 7.248 7.248 7.305 7.312 7.312 7.152   7.216 7.194          
B1B95 5.065 2.377 7.347 7.854 7.345 7.341 7.367 7.372 7.372 7.223   7.313 7.248   7.341      
B3LYP 5.108 7.995 7.484 7.976 7.490 7.489 7.529 7.537 7.537 7.375 7.482 7.460 7.410 7.397 7.505 7.423 7.402 7.386
B3LYPultrafine         7.489                          
B3PW91   8.104 7.591 8.059 7.571 7.571 7.590 7.601 7.601 7.456   7.554 7.481          
mPW1PW91 6.517 8.092 7.593 8.082 7.550 7.550 7.571 7.579 7.607 7.460   7.529 7.454          
M06-2X         7.396                          
PBEPBE   7.880 7.437 7.849 7.437 7.437 7.474 7.481 7.481 7.338   7.412 7.369          
PBE1PBE         7.554                          
HSEh1PBE         7.545                          
TPSSh             7.583                      
Moller Plesset perturbation MP2   7.451 6.996 7.440 7.006 7.006 7.030 7.041 7.041 7.129 7.046 7.087 7.169 7.200 7.213 7.211    
MP2=FULL   7.447     6.993 6.993 7.016 7.032 7.032     7.078   7.174       7.116
MP3         7.042                          
MP3=FULL         7.030   7.053                      
MP4         6.968                          
B2PLYP         7.264               7.270          
Configuration interaction CID         7.066     7.100                    
CISD         7.056                          
Quadratic configuration interaction QCISD   7.395     7.025 7.025 7.051 7.066 7.066     7.142 7.266          
QCISD(T)         6.984                          
Coupled Cluster CCD         7.047     7.084       7.151            
CCSD         7.039                          
CCSD(T)                       7.111 7.258   7.265 7.308    

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 8.016 7.236 7.869 7.136 8.123 7.794
density functional B3LYP 8.125 7.560 7.973 7.444 8.235 7.933
Moller Plesset perturbation MP2 7.557 7.156 7.452 7.070 7.633 7.368
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.