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Calculated Ionization Energy for SiF3 (Silicon trifluoride radical)

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
semi-empirical AM1  
PM3  
PM6  
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
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
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 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
SVWN   9.645     9.406 9.406 9.894 9.747 9.747 9.316   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 8.843 10.280 8.995 8.995 10.674 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 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
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 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 5.628 9.441 8.896 10.395 8.995 8.995 9.382 9.295 9.295 8.855 9.341 9.458 9.103 9.486 9.146
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
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

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 10.842 9.171 10.824 9.181 10.617 10.535
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.