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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for SCl (sulfur monochloride)

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 9.562
G3 9.566
G3B3 9.570
G4 9.613
CBS-Q 9.559

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-pV(T+d)Z
hartree fock HF 6.990 9.267 9.076   9.014 9.014 9.013 9.038 9.038 8.812 8.971 8.999 8.810 8.780 8.946 8.816 8.783 8.771
density functional LSDA 7.971 10.142 10.142 10.550 10.116 10.116 10.142 10.178 10.178 10.001   10.078 10.056   10.122 10.061    
SVWN   10.668     10.116   10.142       10.131              
BLYP 7.298 9.411 9.424 9.411 9.415 9.415 9.472 9.519 9.519 9.297   9.363 9.355          
B1B95 7.949 9.620 9.620 10.100 9.562 9.562 9.582 9.593 9.593 9.428   9.534 9.444   9.530 9.457    
B3LYP 7.740 10.326 9.730 10.213 9.709 9.709 9.744 9.781 9.781 9.568 9.714 9.666 9.610 9.593 9.704 9.624 9.599 9.600
B3LYPultrafine         9.709                     9.624    
B3PW91 7.824 10.388 9.769 10.235 9.716 9.716 9.725 9.748 9.748 9.565   9.696 9.587          
mPW1PW91 7.839 10.400 9.756 10.247 9.705 9.705 9.717 9.740 9.740 9.548   9.682 9.568          
M06-2X     -97.206   9.791                          
PBEPBE 7.443 10.070 9.545 9.954 9.518 9.518 9.551 9.587 9.587 9.391   9.478 9.426          
PBE1PBE         9.671                          
HSEh1PBE   11.759     9.707   9.720           9.576          
TPSSh         9.640   9.651     9.494     9.518          
wB97X-D     9.845   9.765       9.792       9.621     9.624    
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-pV(T+d)Z
Moller Plesset perturbation MP2 6.790 9.905 9.245 9.770 9.224 9.223 9.232 9.268 9.268 9.419 9.260 9.297 9.454 9.544 9.446 9.520 9.573  
MP2=FULL 6.784 9.909 9.243 9.772 9.220 9.220 9.229 9.266 9.266 9.410   9.296 9.444 9.539       9.414
MP3         9.258                          
MP3=FULL         9.253   9.261                      
MP4   9.862     9.177       9.224       9.482          
B2PLYP         9.477               9.485          
Configuration interaction CID   9.927 9.255 9.794 9.218     9.257                    
CISD   9.741 9.214 9.625 9.173     9.217                    
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-pV(T+d)Z
Quadratic configuration interaction QCISD   9.593 9.201 9.498 9.162 9.162 9.174 9.214 9.214 9.418   9.247 9.454          
QCISD(T)         9.132             9.210 9.443   9.393 9.522    
Coupled Cluster CCD   9.941 9.298 9.810 9.269 9.269 9.278 9.313 9.313 9.502   9.350 9.536   9.492 9.596    
CCSD         9.193                          
CCSD(T)                       9.226 9.457   9.408 9.535    
CCSD(T)=FULL         9.143                          
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-pV(T+d)Z

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   8.993   8.936    
density functional B3LYP 10.237 9.702 10.156 9.638 10.396 10.275
Moller Plesset perturbation MP2 9.722 9.274 9.701 9.256 9.891 9.807
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.