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Calculated Ionization Energy for SiBr (Silicon monobromide)

20 09 09 14 00
Experimental Ionization Energy is 9 ± 1 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 7.199
G3 7.273
G3B3 7.278
G4 7.292
CBS-Q 7.228

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
hartree fock HF 4.204 7.624 6.928 7.688 7.025 7.025 7.083 7.137 7.137 6.951 7.045 7.106 7.116 7.051 7.037 7.142 7.052 7.039
ROHF   7.604 6.831 7.668 6.927 6.927 6.985 7.041 7.041   6.906 6.995 6.997 6.910 6.894 7.015 6.911 6.895
density functional BLYP 3.960 7.337 6.934 7.419 7.051 7.051 7.148 7.169 7.169 6.997 7.115 7.162 7.111 7.118   7.186 7.125  
B1B95 4.366 7.090 7.090 7.675 7.180 7.180 7.241 7.271 7.271 7.111   7.248 7.244 7.195   7.271 7.197  
B3LYP 4.356 7.675 7.199 7.752 7.307 7.307 7.387 7.417 7.417 7.240 7.344 7.403 7.372 7.352 7.338 7.425 7.354 7.340
B3LYPultrafine   7.675     7.307 7.307 7.387 7.417   7.240 7.344 7.403 7.372 7.352   7.425 7.354  
B3PW91 4.475 7.805 7.318 7.854 7.396 7.396 7.451 7.490 7.490 7.328 7.411 7.468 7.471 7.420   7.489 7.417  
mPW1PW91 4.504 7.827 7.324 7.881 7.405 7.405 7.463 7.500 7.500 7.336 7.422 7.477 7.478 7.427   7.499 7.427  
M06-2X 4.407 7.719 7.133 7.786 7.247 7.247 7.312 7.363 7.363 7.167   7.319 7.294 7.263   7.319 7.266  
PBEPBE 4.145 7.561 7.146 7.625 7.244 7.244 7.318 7.344 7.344 7.189 7.287 7.331 7.308 7.291   7.352 7.296  
PBEPBEultrafine   7.561     7.244 7.244 7.318 7.344   7.189 7.287 7.331 7.308 7.291   7.352 7.296  
PBE1PBE 4.438 7.290 7.290 7.853 7.377 7.377 7.436 7.472 7.472 7.310 7.395 7.451 7.449 7.403   7.472 7.403  
HSEh1PBE 4.432 7.779 7.281 7.836 7.366 7.366 7.426 7.462 7.462 7.299 7.386 7.443 7.439 7.394   7.464 7.393  
TPSSh 4.396 7.787 7.308 7.819 7.378 7.378 7.432 7.479 7.479 7.315 7.405 7.458 7.449 7.408 7.397 7.465 7.408 7.400
wB97X-D 4.511 7.828 7.263 7.873 7.333 7.333 7.391 7.416 7.416 7.253 7.318 7.390 7.402 7.327 7.314 7.422 7.323 7.316
B97D3 4.304 7.533 7.119 7.585 7.207 7.207 7.281 7.321 7.321 7.151 7.259 7.306 7.267 7.258 7.253 7.313 7.261 7.257
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
Moller Plesset perturbation MP2 3.504 7.122 6.805 7.219 6.939 6.939 7.004 6.988 6.988 7.010 7.123 7.030 7.040 7.125 7.156 7.144 7.157 7.171
MP2=FULL 3.484 7.118 6.790 7.209 6.923 6.923 6.987 6.983 6.983 6.974 7.105 7.014 7.030 7.100 7.129 7.134 7.124 7.139
ROMP2 3.499 6.815 6.815 7.216 6.949 6.949 7.014 6.997 6.997 7.039 7.153 7.043 7.055 7.155   7.163    
MP3         6.976   7.042       7.206 7.086 7.097 7.211        
MP3=FULL   7.190 6.828 7.270 6.960 6.960 7.026 7.030 7.030 7.058 7.191 7.072 7.087 7.186   7.198 7.208  
MP4   6.940     6.891       6.945   7.171 7.004 7.015 7.170   7.146 7.208  
MP4=FULL   6.936     6.873       6.935   7.154   7.003 7.144   7.134 7.175  
B2PLYP 4.007 7.416 7.003 7.505 7.121 7.121 7.195 7.207 7.207 7.110 7.214 7.213 7.200 7.218   7.274 7.232  
B2PLYP=FULL 4.000 7.415 6.999 7.502 7.117 7.117 7.191 7.205 7.205 7.099 7.210 7.209 7.197 7.211   7.271 7.223  
B2PLYP=FULLultrafine 4.001 7.415 6.999 7.502   7.117 7.191 7.206 7.206 7.099 7.210 7.209       7.271    
Configuration interaction CID   7.214 6.865 7.296 6.990     7.059     7.178   7.110 7.183        
CISD   7.162 6.855 7.247 6.978     7.047     7.180   7.101 7.185        
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
Quadratic configuration interaction QCISD   7.058 6.823 7.155 6.954 6.954 7.020 7.015 7.015 7.104 7.219 7.073 7.085 7.225   7.206 7.254  
QCISD(T)         6.909     6.962     7.205 7.025 7.040 7.205   7.177 7.244  
QCISD(T)=FULL         6.895   6.962       7.194   7.030 7.182   7.168 7.214  
Coupled Cluster CCD   7.171 6.847 7.257 6.980 6.980 7.047 7.043 7.043 7.100 7.215 7.095 7.108 7.221   7.219 7.247  
CCSD         6.972 6.972 7.039 7.033 7.033 7.114 7.229 7.090 7.106 7.234 7.269 7.224 7.263 7.281
CCSD=FULL         6.959         7.085 7.223 7.079 7.096 7.213 7.250 7.214 7.234  
CCSD(T)         6.920 6.920 6.988 6.974 6.974 7.093 7.211 7.036 7.051 7.211 7.258 7.187 7.250 7.273
CCSD(T)=FULL         6.905           7.200 7.022 7.042 7.188 7.237 7.177 7.219  
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

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 7.861   7.740   8.043 7.734     7.029
ROHF                 6.887
density functional BLYP                 7.098
B1B95                 7.177
B3LYP 7.932   7.822   8.101 7.840     7.330
B3LYPultrafine                 7.330
B3PW91                 7.398
mPW1PW91                 7.407
M06-2X                 7.249
PBEPBE                 7.271
PBEPBEultrafine                 7.271
PBE1PBE                 7.382
HSEh1PBE                 7.373
TPSSh                 7.390
wB97X-D 7.968   7.856   8.181 7.910     7.307
B97D3                 7.238
Moller Plesset perturbation MP2 7.362   7.273   7.489 7.276     7.104
MP2=FULL                 7.080
ROMP2                 7.135
MP3                 7.190
MP3=FULL                 7.170
MP4                 7.153
MP4=FULL                 7.131
B2PLYP                 7.198
B2PLYP=FULL                 7.192
B2PLYP=FULLultrafine                 7.192
Configuration interaction CID                 7.157
CISD                 7.160
Quadratic configuration interaction QCISD                 7.206
QCISD(T)                 7.189
QCISD(T)=FULL                 7.172
Coupled Cluster CCD                 7.199
CCSD                 7.215
CCSD=FULL                 7.203
CCSD(T)                 7.194
CCSD(T)=FULL                 7.178
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.