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Calculated Ionization Energy for SiF3 (Silicon trifluoride radical)

20 09 09 14 00
Experimental Ionization Energy is 9.99 ± 0.24 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
composite G2 9.115
G3 9.228
G3B3 9.222
G4 9.225
CBS-Q 9.040

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 5.610 9.455 8.888 10.447 8.876 8.876 9.169 9.141 9.141 8.725 9.127 9.419 8.901 9.286 8.915 8.899
ROHF   9.424 8.861 10.412 8.850 8.850 9.147 9.115 9.115   9.102 9.391 8.878 9.261 8.892  
density functional LSDA 5.627   9.169 10.556 9.406 9.406 9.894 9.747 9.747 9.316 9.846 9.778 9.634 9.991 9.697  
BLYP 5.094 9.013 8.560 9.914 8.810 8.810 9.357 9.160 9.160 8.721 9.299 9.169 9.056 9.444 9.158  
B1B95 5.616   8.843 10.280 8.995 8.995   9.291 9.291 8.875 9.346 9.416 9.119 9.507 9.166  
B3LYP 5.570 9.413 8.911 10.334 9.094 9.094 9.561 9.422 9.422 8.979 9.515 9.499 9.276 9.656 9.345  
B3LYPultrafine   9.412     9.094 9.094 9.561 9.422     9.515 9.498 9.276 9.656 9.345  
B3PW91 5.665 9.466 8.973 10.392 9.148 9.148 9.561 9.463 9.463 9.032 9.516 9.571 9.293 9.658 9.335  
mPW1PW91 5.708 9.511 9.012 10.442 9.171 9.171 9.577 9.474 9.474 9.049 9.520 9.604 9.293 9.680 9.339  
M06-2X 5.665 9.640 9.113 10.494 9.133 9.133 9.501 9.477 9.477 9.006 9.503 9.501 9.333 9.558 9.376  
PBEPBE 5.227 9.158 8.718 10.056 8.953 8.953 9.456 9.278 9.278 8.868 9.394 9.335 9.159 9.550 9.245  
PBEPBEultrafine   9.157     8.952 8.952 9.456 9.277     9.394 9.335 9.159 9.550 9.245  
PBE1PBE 5.623   8.966 10.392 9.121 9.121 9.533 9.422 9.422 9.002 9.484 9.559 9.249 9.638 9.300  
HSEh1PBE 5.622 9.464 8.965 10.389 9.124 9.124 9.542 9.428 9.428 9.003 9.496 9.557 9.259 9.643 9.308  
TPSSh   9.369 8.904 10.266 9.087 9.087 9.513 9.400     9.463 9.481 9.241 9.591 9.293  
wB97X-D 5.696 9.432 8.880 10.376 9.036 9.036 9.443 9.344 9.344 8.890 9.364 9.474 9.134 9.540 9.163  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 4.639 8.863 8.326 9.861 8.712 8.712 9.186 8.918 8.918 8.687 9.060 9.050 8.937 9.330 9.059  
MP2=FULL 4.630 8.861 8.330 9.858 8.720 8.720 9.188 8.929 8.929 8.721 9.055 9.043 8.936 9.336 9.057  
ROMP2 4.635   8.320 9.861 8.707 8.707 9.181 8.913 8.913 8.682 9.055 9.045 8.933 9.326    
MP3         8.848   9.265       9.151 9.222 9.032      
MP3=FULL   9.061 8.527 10.095 8.857 8.857 9.269 9.058 9.058 8.845 9.146 9.215 9.031 9.430 9.128  
MP4   8.825     8.709       8.904   9.046 9.030 8.945 9.350 9.089  
MP4=FULL   8.823     8.717       8.913     9.024 8.944 9.356 9.087  
B2PLYP 5.176 9.176 8.666 10.118 8.904 8.904 9.367 9.182 9.182 8.817 9.290 9.289 9.088 9.479 9.179  
B2PLYP=FULL 5.174 9.176 8.668 10.117 8.907 8.907 9.368 9.186 9.186 8.827 9.289 9.287 9.089 9.481 9.179  
B2PLYP=FULLultrafine 5.174 9.175 8.667 10.117   8.906 9.368 9.186 9.186 8.827 9.289     9.481    
Configuration interaction CID   9.118 8.572 10.150 8.853     9.067                
CISD   9.088 8.548 10.116 8.842     9.056                
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   8.962 8.440 9.970 8.796 8.796 9.251 9.006 9.006 8.785 9.127 9.157 9.014 9.406 9.127  
QCISD(T)         8.774     8.970     9.104 9.115 8.999 9.399 9.133  
QCISD(T)=FULL         8.782   9.242         9.108 8.997 9.405 9.131  
Coupled Cluster CCD   9.035 8.498 10.063 8.832 8.832 9.261 9.041 9.041 8.800 9.150 9.205 9.026 9.415 9.124  
CCSD         8.818         8.799 9.142 9.184 9.025 9.416 9.133  
CCSD=FULL         8.827         8.832 9.138 9.178 9.025 9.423 9.132  
CCSD(T)         8.781 8.781   8.977     9.110 9.125 9.004 9.403 9.135  
CCSD(T)=FULL         8.790           9.104 9.118 9.001 9.409 9.133  
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 aug-cc-pVDZ aug-cc-pVTZ 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 10.842 9.171 10.824 9.181 10.617 10.535     8.845
density functional B3LYP 10.826 9.454 10.791 9.480 10.610 10.513      
wB97X-D 10.817 9.363 10.788 9.396 10.601 10.498      
Moller Plesset perturbation MP2 10.434 9.116 10.396 9.142 10.231 10.127      
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.