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Calculated Ionization Energy for SBr (Sulfur monobromide radical)

20 09 09 14 00
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 9.332
G3 9.354
G3B3 9.355
G4 9.400
CBS-Q 9.373

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 6.162 9.132 8.714 9.164 8.771 8.771 8.809 8.828 8.828 8.624 8.667 8.783 8.830 8.678 8.658 8.799 8.681 8.661 8.792 8.680
ROHF   9.386 8.824 9.436 8.882 8.882 8.918 8.925 8.925   8.776 8.883 8.926 8.786 8.767 8.901 8.788 8.770 8.894 8.787
density functional BLYP 6.177 9.300 8.916 9.403 9.036 9.036 9.134 9.164 9.164 8.958 9.079 9.124 9.053 9.073   9.146 9.089   9.144 9.088
B1B95 6.722 9.166 9.166 9.753 9.246 9.246 9.298 9.309 9.309 9.146 9.207 9.271 9.282 9.209     9.217     9.217
B3LYP 6.656 9.731 9.247 9.808 9.353 9.353 9.427 9.453 9.453 9.255 9.348 9.415 9.379 9.352 9.340 9.433 9.361 9.345 9.429 9.359
B3LYPultrafine   9.731     9.353 9.353 9.427 9.453   9.255 9.348 9.415 9.379 9.352   9.433 9.361   9.429 9.359
B3PW91 6.756 9.824 9.310 9.859 9.377 9.377 9.422 9.438 9.438 9.271 9.330 9.403 9.424 9.339   9.430 9.340   9.423 9.339
mPW1PW91 6.784 9.846 9.305 9.878 9.371 9.371 9.419 9.436 9.436 9.260 9.326 9.398 9.417 9.329   9.423 9.334   9.417 9.334
M06-2X 6.838 9.923 9.322 10.043 9.487 9.487 9.538 9.550 9.550 9.367 9.439 9.495 9.516 9.435   9.525 9.441   9.519 9.440
PBEPBE 6.347 9.486 9.063 9.555 9.157 9.157 9.227 9.250 9.250 9.070 9.162 9.208 9.183 9.155   9.234 9.169   9.229 9.168
PBEPBEultrafine   9.486     9.157 9.157 9.227 9.250   9.070 9.162 9.208 9.183 9.155   9.234 9.169   9.229 9.168
PBE1PBE 6.712 9.262 9.262 9.845 9.337 9.337 9.386 9.404 9.404 9.227 9.293 9.363 9.377 9.295   9.386 9.301   9.380 9.301
HSEh1PBE 6.703 9.789 9.252 9.827 9.325 9.325 9.375 9.396 9.396 9.217 9.285 9.357 9.366 9.289   9.378 9.294   9.372 9.293
TPSSh 6.611 9.738 9.235 9.762 9.293 9.293 9.339 9.368 9.368 9.191 9.266 9.329 9.338 9.266 9.250 9.343 9.272 9.256 9.336 9.271
wB97X-D 6.866 9.958 9.375 9.963 9.424 9.424 9.468 9.465 9.465 9.308 9.342 9.436 9.478 9.354 9.342 9.479 9.355 9.346 9.472 9.354
B97D3 6.477 9.433 9.013 9.495 9.097 9.097 9.167 9.198 9.198 9.010 9.112 9.164 9.139 9.109 9.102 9.188 9.118 9.109 9.183 9.118
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2   9.351 8.880 9.411 9.004 9.004 9.056 9.032 9.032 9.130 9.223 9.055 9.080 9.238 9.333 9.219 9.296 9.358 9.218 9.297
MP2=FULL   9.353 8.876 9.409 9.000 9.000 9.051 9.039 9.039 9.114 9.231 9.047 9.079 9.224 9.321 9.218 9.272 9.344 9.217 9.272
ROMP2 5.866 8.847 8.847 9.424 8.979 8.979 9.031 9.009 9.009 9.107 9.202 9.029 9.057 9.213   9.202     9.202 9.274
B2PLYP   9.491 9.054 9.578 9.164 9.164 9.229 9.233 9.233 9.147 9.235 9.215 9.203 9.238   9.290 9.267   9.287 9.266
B2PLYP=FULL   9.491 9.052 9.577 9.163 9.163 9.228 9.235 9.235 9.143 9.238 9.212 9.202 9.234   9.289 9.260   9.286 9.259
B2PLYP=FULLultrafine   9.491 9.052 9.577 9.163 9.163 9.228 9.235 9.235 9.143 9.238 9.212 9.202 9.234   9.289 9.260   9.286 9.259
Configuration interaction CID   9.396 8.899 9.455 9.002     9.035     9.173   9.084 9.186         9.174 9.222
CISD   9.209 8.854 9.285 8.950     8.988     9.135   9.034 9.152         9.129 9.190
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   9.003 8.826 9.128 8.927 8.927 8.978 8.960 8.960 9.121 9.209 8.987 9.006 9.222   9.151 9.277   9.149 9.278
QCISD(T)         8.901     8.925     9.202 8.950 8.971 9.206   9.143 9.276   9.141 9.278
QCISD(T)=FULL         8.895   8.949       9.205   8.967 9.190 9.315 9.141 9.253 9.340 9.139  
Coupled Cluster CCD   9.401 8.940 9.464 9.055 9.055 9.105 9.085 9.085 9.224 9.311 9.110 9.141 9.330   9.275 9.382   9.273 9.383
CCSD         8.970 8.970 9.021 9.000 9.000 9.152 9.240 9.026 9.051 9.255 9.360 9.194 9.309 9.381 9.192 9.310
CCSD=FULL         8.963         9.135 9.243 9.016 9.047 9.238 9.345 9.191 9.284 9.363 9.189 9.284
CCSD(T)         8.920 8.920 8.975 8.947 8.947 9.124 9.220 8.970 8.991 9.224 9.345 9.163 9.294   9.162 9.295
CCSD(T)=FULL         8.914           9.221 8.960 8.988 9.207 9.331 9.160 9.270 9.355 9.159 9.270
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 daug-cc-pVDZ 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 9.103   9.016   9.291 9.206 8.670   8.652
ROHF             8.775   8.762
density functional LSDA             9.770    
BLYP             9.049   9.050
B1B95             9.191   9.187
B3LYP 9.830   9.790   9.978 9.888 9.332   9.327
B3LYPultrafine             9.332   9.327
B3PW91             9.321   9.315
mPW1PW91             9.310   9.306
M06-2X             9.413   9.403
PBEPBE             9.131   9.135
PBEPBEultrafine             9.131   9.135
PBE1PBE             9.276   9.272
HSEh1PBE             9.271   9.266
TPSSh             9.247   9.244
wB97X-D 9.915   9.880   10.146 10.022 9.339   9.335
B97D3             9.087   9.088
Moller Plesset perturbation MP2 9.336   9.337   9.490 9.427 9.232   9.213
MP2=FULL             9.221   9.210
ROMP2             9.208   9.187
MP3             9.316    
MP3=FULL             9.299    
MP4             9.247    
MP4=FULL             9.230    
B2PLYP             9.223   9.216
B2PLYP=FULL             9.220   9.214
B2PLYP=FULLultrafine             9.220   9.214
Configuration interaction CID             9.181   9.151
CISD             9.147   9.123
Quadratic configuration interaction QCISD             9.216   9.203
QCISD(T)             9.201   9.188
QCISD(T)=FULL             9.187   9.180
Coupled Cluster CCD             9.326   9.306
CCSD             9.250   9.234
CCSD=FULL             9.235   9.225
CCSD(T)             9.219   9.205
CCSD(T)=FULL             9.205   9.197
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.