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 SCl (sulfur monochloride)

Experimental Ionization Energy is 9.57 ± 0.01 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  
composite G2 9.563
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) 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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
hartree fock HF 6.990 9.267 9.076   9.014 9.014 9.013 9.038 9.038 8.812 8.785 8.971 8.999 8.810 8.780 8.946 8.816 8.783 8.795 8.777 8.772 8.813
ROHF   9.871 9.170 9.730 9.106 9.106 9.104 9.125 9.125     9.059 9.087 8.911 8.884 9.042 8.916 8.887 8.899 8.882 8.879  
density functional LSDA 7.971 3.421 10.142 10.550 10.116 10.116 10.142 10.178 10.178 10.001     10.078 10.056   10.122 10.061   10.049 10.031    
BLYP 7.298 9.413 9.425 9.726 9.414 9.414 9.470 9.519 9.518 9.295   9.442 9.362 9.354   9.440 9.378   9.351 9.349 9.323  
B1B95 7.575   9.605 10.143 9.563 9.582 72.508 9.635 9.635 9.425   9.560 9.552 9.458   9.546 9.471   9.447 9.439 9.425  
B3LYP 7.740 10.327 9.729 10.213 9.708 9.708 9.742 9.781 9.780 9.567 9.593 9.713 9.665 9.609 9.592 9.703 9.623 9.599 9.600 9.590 9.575  
B3LYPultrafine   10.325     9.709 9.709 9.743 9.781       9.714 9.665 9.610   9.704 9.624   9.599 9.591 9.576  
B3PW91 7.824 10.389 9.768 10.235 9.715 9.715 9.724 9.748 9.747 9.564   9.692 9.695 9.586   9.685 9.591   9.573 9.558 9.552  
mPW1PW91 7.839 10.401 9.755 10.247 9.704 9.704 9.716 9.739 9.739 9.548   9.679 9.681 9.567   9.672 9.576   9.554 9.543 9.532  
M06-2X 7.862 10.448 9.770 10.372 9.788 9.789 9.803 9.819 9.819 9.629 9.635 9.765 9.721 9.656   9.729 9.666   9.647 9.633 9.625  
PBEPBE 7.443 10.072 9.544 9.954 9.517 9.517 9.550 9.587 9.586 9.390 9.425 9.513 9.478 9.426   9.514 9.445   9.421 9.417 9.394  
PBEPBEultrafine   10.069     9.518 9.518 9.551 9.587       9.513 9.478 9.426   9.514 9.445   9.422 9.417 9.395  
PBE1PBE 7.760   9.713 10.216 9.670 9.670 9.683 9.708 9.708 9.515   9.643 9.641 9.534   9.635 9.544   9.522 9.511 9.499  
HSEh1PBE 7.751 11.759 9.708 10.205 9.663 9.663 9.720 9.704 9.704 9.509   9.640 9.634 9.575   9.630 9.540   9.518 9.507 9.496  
TPSSh   10.288 9.689 10.141 9.639 9.639 9.651 9.684   9.494   9.621 9.612 9.517   9.603 9.526   9.505 9.496 9.482  
wB97X-D     9.846   9.765   9.771   9.791     9.739 8.579 9.620     9.623   9.603 9.588 9.581  
B97D3   10.028     9.453   9.484   9.524   9.363 9.460   9.367     9.382       9.333 9.381
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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
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 9.578 9.489 9.427  
MP2=FULL 6.784 9.909 9.243 9.772 9.220 9.220 9.229 9.266 9.266 9.410   9.255 9.296 9.444 9.539 9.446 9.503 9.567 9.623 9.473 9.439  
ROMP2 6.765   9.220 9.750 9.202 9.202 9.210 9.247 9.247 9.399   9.239 9.277 9.432   9.431            
MP3         9.258                           9.655 9.566    
MP3=FULL         9.253   9.261                       9.690 9.539 9.507  
MP4   9.862     9.177       9.224         9.482         9.625 9.532 9.458  
MP4=FULL                                     9.664 9.509 9.463  
B2PLYP   10.089 9.498 9.976 9.477 9.477 9.501 9.536 9.536 9.452   9.488 9.472 9.485   9.552 9.520   9.522 9.489 9.455  
B2PLYP=FULL   10.090 9.497 9.976 9.476 9.476 9.500 9.535 9.535 9.449   9.486 9.472 9.482   9.552 9.515   9.534 9.485 9.458  
B2PLYP=FULLultrafine   10.088 9.498 9.976 9.476 9.476 9.501 9.535 9.535 9.450   9.486 9.472 9.482   9.552 9.516   9.535 9.485 9.459  
Configuration interaction CID   9.927 9.255 9.794 9.218     9.257                     9.469 9.390 9.349  
CISD   9.741 9.214 9.625 9.173     9.217                     9.437 9.360 9.318  
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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   9.593 9.201 9.498 9.162 9.162 9.174 9.214 9.214 9.418   9.209 9.247 9.454   9.402 9.515   9.571 9.488 9.430  
QCISD(T)         9.132     9.183       9.173 9.210 9.443   9.393 9.522   9.587 9.496 9.421  
QCISD(T)=FULL         9.127   9.141           9.207 9.429   9.390 9.502   9.626 9.475 9.427  
Coupled Cluster CCD   9.941 9.298 9.810 9.269 9.269 9.278 9.313 9.313 9.502   9.310 9.350 9.536   9.492 9.596   9.648 9.564 9.508  
CCSD         9.193     9.243   9.441   9.239 9.278 9.476 9.570 9.430 9.537 9.594 9.446 9.508 9.450  
CCSD=FULL         9.188         9.427   9.232 9.275 9.461 9.561 9.428 9.517 9.583 9.629 9.487 9.458  
CCSD(T)         9.148 9.148   9.199     9.448 9.190 9.226 9.457 9.570 9.408 9.535 9.599 9.599 9.509 9.434  
CCSD(T)=FULL         9.143             9.182 9.223 9.442 9.560 9.406 9.515 9.587 9.638 9.487 9.439  
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 aug-cc-pV(T+d)Z 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   8.993   8.936         8.763
density functional B3LYP 10.237 9.702 10.156 9.638 10.398 10.277     9.564
PBEPBE                 9.388
Moller Plesset perturbation MP2 9.722 9.274 9.701 9.256 9.891 9.807     9.414
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.