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Calculated Ionization Energy for SiF (silicon monofluoride)

20 09 09 14 00
Experimental Ionization Energy is 7.54 ± 0.16 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 7.356
G3 7.405
G3B3 7.409
G3MP2 7.362
G4 7.405
CBS-Q 7.316

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 3.322 7.119 6.875 7.503 6.921 6.921 7.104 7.033 7.033 6.925   7.091 7.186 7.017 7.017 7.188 7.050 7.025 6.988 6.990 7.024 7.049
ROHF                                       6.844    
density functional LSDA 3.993 5.114 7.608 8.160 7.726 7.726 7.978 7.864 7.864 7.718   7.953 7.895 7.861   8.025 7.912   7.830 7.828 7.883  
BLYP 3.393 7.184 6.991 7.530 7.123 7.123 7.411 7.258 7.258 7.125   7.369 7.283 7.272   7.456 7.345   7.244 7.242 7.319  
B1B95 3.650   7.143 7.767 7.216 7.263 7.495 7.393 7.393 7.249   7.408 7.453 7.308     7.356   7.278 7.277 7.328  
B3LYP 3.720 7.455 7.233 7.810 7.342 7.342 7.595 7.469 7.469 7.333   7.563 7.524 7.464 7.475 7.645 7.521 7.493 7.434 7.433 7.493  
B3LYPultrafine   7.454     7.342 7.342 7.594 7.468       7.562 7.524 7.464   7.644 7.521   7.434 7.433 7.493  
B3PW91 3.835 7.548 7.323 7.891 7.421 7.421 7.648 7.548 7.548 7.415   7.622 7.613 7.533   7.699 7.578   7.504 7.500 7.549  
mPW1PW91 3.848 7.527 7.328 7.909 7.401 7.401 7.626 7.524 7.550 7.420   7.622 7.595 7.507   7.704 7.579   7.502 7.500 7.550  
M06-2X 3.685 7.401 7.118 7.748 7.190 7.190 7.400 7.332 7.332 7.161   7.392 7.354 7.297   7.427 7.343   7.266 7.273 7.319  
PBEPBE 3.564 7.376 7.182 7.717 7.310 7.310 7.573 7.435 7.435 7.314   7.534 7.478 7.443   7.619 7.507   7.415 7.413 7.482  
PBEPBEultrafine   7.375     7.309 7.309 7.572 7.435       7.533 7.477 7.442   7.618 7.506   7.414 7.412 7.481  
PBE1PBE 3.775   7.296 7.877 7.397 7.397 7.623 7.517 7.517 7.391   7.595 7.594 7.503   7.677 7.551   7.473 7.472 7.523  
HSEh1PBE 3.770 7.517 7.292 7.868 7.390 7.390 7.619 7.511 7.511 7.383   7.591 7.585 7.498   7.672 7.545   7.468 7.466 7.517  
TPSSh 3.753 7.516 7.313 7.858 7.420 7.420 7.650 7.548 7.548 7.424   7.626 7.598 7.539 7.548 7.689 7.586 7.566 7.511 7.507 7.559  
wB97X-D 3.803 7.479 7.234 7.817 7.319 7.319 7.547 7.445 7.445 7.304   7.510 7.547 7.415 7.416 7.600 7.455 7.429 7.383 7.380 7.424  
B97D3   7.347     7.249   7.490   7.377   7.414 7.458   7.367     7.422          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.601 6.755 6.681 7.148 6.861 6.861 7.124 6.959 6.959 7.031   7.114 7.115 7.165 7.225 7.286 7.249 7.254 7.140 7.140 7.225  
MP2=FULL 2.583 6.752 6.673 7.143 6.854 6.854 7.114 6.956 6.956 7.011   7.102 7.110 7.156 7.199 7.280 7.233 7.223 7.119 7.134 7.217  
ROMP2                                       7.164 7.251  
MP3         6.926   6.926         7.178 7.224 7.257         7.230 7.231 7.303  
MP3=FULL   6.829 6.762 7.221 6.918 6.918 7.153 7.021 7.021 7.113   7.165 7.218 7.246   7.351 7.309   7.209 7.225 7.296  
MP4   6.620     6.844       6.943     7.120 7.128 7.233   7.328 7.325   7.210 7.211 7.303  
MP4=FULL   6.617     6.836       6.939       7.123 7.224   7.322 7.308   7.193 7.208 7.299  
B2PLYP 3.258 7.146 6.986 7.517 7.117 7.117 7.372 7.231 7.231 7.174   7.346 7.329 7.302   7.464 7.369   7.274 7.274 7.343  
B2PLYP=FULL 3.253 7.146 6.983 7.516 7.115 7.115 7.369 7.230 7.230 7.169   7.343 7.328 7.300   7.463 7.365   7.269 7.273 7.342  
B2PLYP=FULLultrafine 3.253 7.145 6.983 7.515   7.115 7.369 7.230 7.230 7.169   7.343       7.462     7.269 7.273 7.342  
Configuration interaction CID   6.828 6.769 7.220 6.920     7.024                     7.183 7.184 7.247  
CISD   6.798 6.752 7.190 6.911     7.016                     7.187 7.187 7.253  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   6.729 6.715 7.113 6.890 6.890 7.147 6.997 6.997 7.137   7.165 7.197 7.268   7.363 7.344   7.243 7.245 7.322  
QCISD(T)         6.882     6.981       7.157 7.185 7.278   7.369 7.364   7.254 7.255 7.342  
QCISD(T)=FULL         6.876   7.136           7.179 7.269 7.316 7.363 7.348 7.338 7.240 7.254 7.339  
QCISD(TQ)         6.903   7.160           7.212 7.294 7.351 7.385 7.376 7.376        
QCISD(TQ)=FULL         6.896   7.151           7.206 7.284 7.327 7.379 7.359          
Coupled Cluster CCD   6.783 6.744 7.172 6.905 6.905 7.150 7.009 7.009 7.126   7.171 7.211 7.254   7.355 7.324   7.227 7.228 7.300  
CCSD         6.905         7.144   7.177 7.216 7.274 7.323 7.372 7.347 7.345 7.248 7.249 7.324  
CCSD=FULL         6.900         7.130   7.167 7.210 7.267 7.302 7.366 7.334 7.320 7.237 7.254 7.328  
CCSD(T)         6.887 6.887   6.986       7.162 7.191 7.279 7.339 7.371 7.364 7.365 7.256 7.256 7.342  
CCSD(T)=FULL         6.880             7.150 7.185 7.271 7.316 7.365 7.348 7.338 7.241 7.255 7.340  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ 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 7.926 7.174 7.718 7.106 7.924 7.550     7.004
density functional B3LYP 8.188   8.002     7.864     7.461
PBEPBE                 7.444
wB97X-D 8.166 7.514 7.966 7.433 8.206 7.874      
Moller Plesset perturbation MP2 7.577 7.193 7.405 7.134 7.568 7.260     7.168
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.