National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

XVII.C.1. (III.D.6.)

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
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ daug-cc-pVTZ
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 8.239 8.283 8.248 8.242 8.227 8.247
density functional LSDA         9.784 9.783 9.841 9.861 9.864 9.745     9.746 9.831   9.841 9.842   9.787  
BLYP 6.769 9.222 9.063 9.199 9.058 9.056 9.142 9.162 9.165 9.011   9.135 9.018 9.109   9.143 9.133   9.053  
B1B95 7.073   9.281 9.402 9.245 9.245 9.279 9.280 9.281 9.192   9.256 9.204 9.235   9.256 9.248   9.195  
B3LYP 7.037 9.502 9.325 9.461 9.306 9.302 9.360 9.372 9.373 9.251   9.348 9.263 9.320 9.324 9.350 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 9.353 9.261   9.329 9.286 9.300   9.328 9.310   9.259  
mPW1PW91 7.063 9.537 9.341 9.465 9.298 9.293 9.325 9.332 9.332 9.234   9.302 9.263 9.272   9.304 9.284   9.231  
M06-2X 7.160 9.622   9.594 9.427 9.417 9.451 9.450 9.445 9.363 9.408 9.430 9.364 9.408   9.406 9.417   9.365  
PBEPBE 6.876 9.372 9.197 9.326 9.177 9.173 9.235 9.248 9.249 9.123   9.217 9.138 9.190   9.222 9.211   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 6.991   9.309 9.440 9.272 9.272 9.299 9.304 9.303 9.206   9.273 9.230 9.244   9.274 9.256   9.203  
HSEh1PBE 6.986 9.497 9.302 9.431 9.263 9.258 9.292 9.298 9.297 9.199   9.269 9.223 9.239   9.270 9.251   9.197  
TPSSh 7.032 9.481 9.291 9.419 9.251 9.245 9.278 9.291 9.288 9.185   9.256 9.208 9.226 9.225 9.249 9.239 9.232 9.190  
wB97X-D 7.132 9.602 9.413 9.515 9.356 9.355 9.382 9.378 9.382 9.303   9.361 9.338 9.330 9.334 9.374 9.338 9.339 9.287  
B97D3                     9.159                 9.162
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-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 5.984 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 9.277 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 6.654 9.302 9.168 9.262 9.149 9.166 9.212 9.198 9.226 9.202   9.214 9.158 9.275   9.274 9.307   9.241  
B2PLYP=FULL 6.653 9.302 9.168 9.261 9.149 9.166 9.212 9.199 9.227 9.204   9.214 9.159 9.275   9.275 9.308   9.001  
B2PLYP=FULLultrafine 6.652 9.302 9.168 9.262 9.149 9.165 9.211 9.198 9.226 9.203   9.213 9.158 9.275   9.274 9.307   9.001  
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ daug-cc-pVTZ
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 8.498 8.279 8.483 8.275 8.585 8.548     8.230
density functional B3LYP 9.424 9.247 9.426 9.268 9.465 9.463     9.305
PBEPBE                 9.176
wB97X-D 9.444 9.265 9.437 9.275 9.534 9.563      
Moller Plesset perturbation MP2 8.914 8.968 8.947 9.014 8.962 8.966     9.354
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.