National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for HS (Mercapto radical)

Experimental Ionization Energy is 10.422 ± 0.001 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 10.312
G3 10.324
G3B3 10.319
G4 10.358
CBS-Q 10.340
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-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 6.161 9.353 9.231 9.270 9.155 9.154 9.152 9.131 9.130 9.174 9.167 9.126 9.146 9.163 9.167 9.183 9.176 9.171 9.159 9.174
ROHF   9.414 9.309 9.331 9.234 9.233 9.344 9.211 9.210     9.201 9.215 9.228 9.231 9.250 9.238 9.234    
density functional LSDA 8.017 7.941 10.880 11.035 11.001 11.005 11.035 11.028 11.040 11.026   11.031 10.974 10.979   11.016 11.084      
BLYP 7.342 10.303 10.245 10.272 10.221 10.224 10.275 10.278 10.285 10.242   10.258 10.185 10.291   10.301 10.317      
B1B95 7.527   10.312 10.326 10.256 10.264 10.279 10.280 10.286 10.284   10.269 10.248 10.302     10.318      
B3LYP 7.548 10.507 10.437 10.461 10.398 10.400 10.433 10.428 10.434 10.418 10.459 10.416 10.370 10.450 10.459 10.458 10.468 10.466 10.449  
B3LYPultrafine   10.507     10.398 10.400 10.433 10.427       10.416 10.370 10.449   10.458 10.468      
B3PW91 7.590 10.512 10.435 10.437 10.372 10.375 10.389 10.377 10.382 10.392   10.371 10.361 10.408   10.414 10.420      
mPW1PW91 7.546 10.450 10.389 10.397 10.310 10.313 10.329 10.322 10.344 10.348   10.327 10.298 10.346   10.371 10.379      
M06-2X 7.467 10.437 10.342 10.434 10.338 10.336 10.354 10.326 10.330 10.349 10.371 10.329 10.305 10.366   10.376 10.381      
PBEPBE 7.438 10.400 10.337 10.352 10.301 10.303 10.337 10.336 10.343 10.323 10.372 10.314 10.272 10.351   10.358 10.374      
PBEPBEultrafine   10.401     10.301 10.303 10.337 10.336       10.314 10.273 10.350   10.358 10.374      
PBE1PBE 7.470   10.358 10.370 10.302 10.302 10.320 10.311 10.316 10.323   10.298 10.285 10.335   10.341 10.351      
HSEh1PBE 7.466 12.567 10.355 10.365 10.297 10.300 10.316 10.308 10.314 10.318   10.296 10.281 10.492   10.338 10.349      
TPSSh   10.428 10.333 10.370 10.291 10.291 10.306 10.312   10.303   10.288 10.268 10.321   10.319 10.335      
wB97X-D     10.491   10.388   10.404   10.403     10.391 10.404 10.420     10.431      
B97D3   10.336     10.195   10.230   10.251   10.284 10.225   10.254     10.273     10.272
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-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 6.180 9.653 9.733 9.588 9.672 9.705 9.712 9.675 9.729 10.086   9.771 9.807 10.144 10.262 9.990 10.204 10.288    
MP2=FULL 6.175 9.657 9.736 9.590 9.675 9.709 9.715 9.679 9.735 10.097   9.771 9.812 10.150 10.271 9.995 10.211 10.297 10.154  
ROMP2 6.201   9.730 9.604 9.670 9.701 9.707 9.674 9.726 10.077   9.767 9.804 10.134   9.989        
MP3         9.671   9.665         9.768 9.809 10.186            
MP3=FULL         9.670   9.709         9.763 9.810 10.183            
MP4   9.682     9.664       9.719     9.760 9.792 10.201   10.005 10.270      
MP4=FULL   9.683     9.663       9.720       9.794 10.201   10.007 10.271      
B2PLYP 7.049 10.179 10.150 10.127 10.103 10.114 10.136 10.119 10.140 10.251   10.142 10.128 10.288   10.250 10.322      
B2PLYP=FULL 7.048 10.180 10.151 10.127 10.104 10.115 10.137 10.121 10.141 10.255   10.142 10.129 10.289   10.251 10.323      
B2PLYP=FULLultrafine         10.103               10.129 10.289     10.323      
Configuration interaction CID   9.663 9.661 9.606 9.606     9.596           10.052            
CISD     9.652 9.597 9.594     9.589           10.041            
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-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   9.670 57.364 9.615 9.637 9.667 9.675 9.634 9.685 10.086   9.728 9.766 10.136   9.958 10.194      
QCISD(T)         9.648     9.650       9.744 9.776 10.183   9.989 10.251      
QCISD(T)=FULL         9.648   9.690           9.777 10.183 10.315 9.991 10.253 10.338    
QCISD(TQ)         9.648   9.690           9.777 10.183 10.314 9.992 10.253 10.337    
QCISD(TQ)=FULL         9.648   9.690           9.778 10.183 10.315 9.994 10.254      
Coupled Cluster CCD   9.680 9.703 9.624 9.649 9.680 9.686 9.641 9.694 10.097   9.739 9.777 10.146   9.966 10.204      
CCSD         9.636 9.667 9.674 9.633   10.086   9.728 9.766 10.136 10.252 9.958 10.194 10.272    
CCSD=FULL         9.636         10.090   9.724 9.767 10.136 10.252 9.959 10.194 10.272    
CCSD(T)         9.648 9.681 9.690 9.649     10.180 9.743 9.775 10.183 10.313 9.989 10.252 10.336 10.183  
CCSD(T)=FULL         9.648             9.740 9.777 10.183 10.315 9.990 10.253 10.338    
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-pV(T+d)Z 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 9.276 9.144 9.204 9.092 9.377 9.290     9.155
density functional B3LYP 10.461 10.382 10.388 10.324 10.513 10.467     10.443
PBEPBE                 10.347
Moller Plesset perturbation MP2 9.532 9.696 9.510 9.685 9.609 9.582     10.142
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.