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Calculated Ionization Energy for CH3SH (Methanethiol)

Experimental Ionization Energy is 9.439 ± 0.005 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 9.442
G3 9.437
G3B3 9.411
G4 9.406
CBS-Q 9.442

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-pCVTZ
hartree fock HF 5.942 8.606 8.400 8.528 8.338 8.327 8.331 8.322 8.313 8.249 8.280 8.281 8.242 8.240 8.283 8.248 8.242 8.227
density functional LSDA 7.382 6.472 9.792 9.932 9.784 9.783 9.841 9.861 9.864 9.745 9.848 9.746 9.831   9.841 9.842   9.787
SVWN   9.970     9.784 9.783 9.841 9.861 9.864 9.745   9.746 9.831   9.840 9.842   9.787
BLYP 6.768 9.221 9.062 9.198 9.057 9.055 9.140 9.160 9.163 9.010 9.134 9.017 9.108   9.141 9.132   9.053
B1B95 7.072 6.263 9.278 9.400 9.243 9.437 9.274 9.511 9.278 9.190 9.253 9.202 9.232   9.254 9.245   9.195
B3LYP 7.036 9.501 9.324 9.460 9.306 9.302 9.359 9.371 9.372 9.251 9.347 9.262 9.320 9.323 9.349 9.336 9.330 9.278
B3LYPultrafine   9.501     9.305 9.301 9.359 9.371     9.347 9.262 9.319   9.349 9.335   9.278
B3PW91 7.089 9.553 9.363 9.482 9.320 9.317 9.347 9.351 9.352 9.260 9.328 9.286 9.300   9.327 9.309   9.259
mPW1PW91 7.063 9.536 9.340 9.464 9.297 9.293 9.324 9.331 9.331 9.233 9.301 9.262 9.271   9.303 9.283   9.231
M06-2X 7.139 9.613 65.695 9.593 9.421 9.411 9.445 9.443 9.438 9.360 9.422 9.351 9.405   9.404 9.413   9.365
PBEPBE 6.875 9.371 9.195 9.325 9.176 9.172 9.234 9.247 9.248 9.121 9.215 9.137 9.189   9.222 9.210   9.136
PBEPBEultrafine   9.371     9.176 9.172 9.233 9.247     9.216 9.137 9.189   9.222 9.210   9.136
PBE1PBE 6.990 9.308 9.308 9.439 9.271 9.271 9.298 9.303 9.301 9.205 9.272 9.229 9.243   9.273 9.255   9.203
HSEh1PBE 6.985 9.496 9.301 9.429 9.262 9.257 9.291 9.296 9.296 9.198 9.268 9.222 9.238   9.268 9.250   9.197
TPSSh 7.031 9.479 9.288 9.417 9.250 9.244 9.277 9.290 9.287 9.184 9.255 9.207 9.225 9.224 9.248 9.238 9.230 9.190
wB97X-D 7.131 9.599 9.413 9.512 9.353 9.352 9.379 9.376 9.379 9.300 9.359 8.939 9.328 9.333 9.370 9.337 9.338 9.287
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-pCVTZ
Moller Plesset perturbation MP2 5.983 9.006 8.981 8.972 8.968 9.033 9.064 9.003 9.096 9.261 9.108 9.098 9.362 9.456 9.278 9.427 9.484 9.323
MP2=FULL 5.980 9.009 8.984 8.973 8.970 9.035 9.066 9.006 9.099 9.269 9.108 9.101 9.363 9.463 9.279 9.428 9.491 8.472
MP3         8.936   8.948       9.069 9.063 9.328         9.297
MP3=FULL   9.004 8.957 8.973 8.933 9.003 9.030 8.955 9.052 9.240 9.064 9.062 9.321   9.239 9.384   8.389
MP4   9.001     8.937       9.066   9.077 9.057 9.356   9.257 9.427   9.324
MP4=FULL   9.001     8.935       9.065     9.056 9.353   9.255 9.425   8.417
B2PLYP 6.653 9.301 9.167 9.261 9.149 9.165 9.212 9.198 9.226 9.202 9.213 9.158 9.275   9.274 9.307   9.241
B2PLYP=FULL 6.652 9.302 9.168 9.262 9.149 9.166 9.212 9.199 9.227 9.203 9.213 9.159 9.275   9.274 9.307   9.001
B2PLYP=FULLultrafine 6.656 9.194 9.001 9.138 8.968 8.960 8.995 8.998 8.994 8.898 8.967 8.917 8.935   8.969 8.947   8.907
Configuration interaction CID   8.949 8.862 8.906 8.818     8.829                   9.049
CISD   8.928 8.848 8.885 8.803     8.819                   9.033
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-pCVTZ
Quadratic configuration interaction QCISD   8.969 8.922 8.934 8.892 8.959 8.987 8.917 9.008 9.174 9.019 9.010 9.255   9.174 9.311   9.222
QCISD(T)         8.903     8.936     9.041 9.022 9.307   9.214 9.375   9.275
QCISD(T)=FULL         8.901   9.004         9.022 9.304 9.405 9.213 9.373   8.368
QCISD(TQ)         8.901   9.004         9.022            
QCISD(TQ)=FULL         8.899             9.021            
Coupled Cluster CCD   9.005 8.951 8.971 8.921 8.988 9.014 8.941 9.033 9.211 9.046 9.040 9.290   9.205 9.348   9.259
CCSD         8.893         9.177 9.021 9.013 9.258 9.341 9.177 9.315   9.226
CCSD=FULL         8.891         9.177 9.017 9.012 9.254   9.175 9.310   8.322
CCSD(T)         8.904 8.975   8.936     9.043 9.024 9.310 9.409 9.216 9.378 9.434 9.277
CCSD(T)=FULL         8.902           9.039 9.023 9.305 9.407 9.214 9.375   8.371
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-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 8.498 8.279 8.483 8.275 8.585 8.548
density functional B3LYP 9.424 9.247 9.426 9.268 9.465 9.462
wB97X-D 9.458 9.270 9.455 9.280 9.542 9.560
Moller Plesset perturbation MP2 8.915 8.968 8.947 9.014 8.962 8.966
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.