National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for SiF (silicon monofluoride)

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
semi-empirical AM1  
PM3  
PM6  
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) 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
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
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
SVWN   7.827     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 4.877 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 7.190 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 7.296 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       7.377             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) 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
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 3.582 7.318 7.072 7.690 7.156 7.156 7.377 7.273 7.273 7.144 7.352 7.369 7.256   7.437 7.302   7.225 7.226 7.274
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) 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
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) 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

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 7.926 7.174 7.718 7.106 7.924 7.550
density functional B3LYP 8.188   8.002     7.864
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
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.