National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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

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

Calculated Ionization Energy for S (Sulfur atom)

Experimental Ionization Energy is 10.36001 eV
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 G1 10.214
G2MP2 10.085
G2 10.198
G3 10.269
G3B3 10.282
G3MP2 12.238
G4 12.283
CBS-Q 10.239

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
hartree fock HF 5.606 9.126 9.217 9.060 9.146 9.146 9.148 9.146 9.146 9.230 9.158 9.197 9.232 9.236 9.224 9.240 9.237
ROHF   9.130 9.135 9.061 9.061 9.061 9.061 9.061 9.061   9.062 9.098 9.093 9.090 9.113 9.096 9.091
density functional LSDA 7.686 8.323 11.009 10.981 11.007 10.974 11.036 11.049 11.049 11.042 11.047 11.014 11.082   11.074 11.087  
SVWN   11.016     10.974 11.007 11.036 11.049 11.049 11.042 11.047 11.014 11.082   11.074 11.087  
BLYP 7.024 10.316 10.324 10.291 10.299 10.299 10.347 10.348 10.385 10.363 10.366 10.295 10.404   10.406 10.420  
B1B95 7.110 7.904 10.275 10.212 10.243 10.257 10.266 10.292 10.286 10.296 10.281 10.261 10.304   10.306 10.325  
B3LYP 7.205 10.483 10.515 10.448 10.477 10.477 10.508 10.517 10.517 10.519 10.509 10.486 10.548 10.552 10.548 10.557 10.555
B3LYPultrafine   10.483     10.477 10.477 10.508 10.517     10.509 10.486 10.547   10.548 12.770  
B3PW91 7.237 10.439 10.474 10.381 10.418 10.418 10.433 10.440 10.440 10.466 10.438 10.447 10.482   10.480 10.488  
mPW1PW91 7.188 10.365 10.422 10.330 10.352 10.352 10.369 10.379 10.396 10.420 10.389 10.378 10.417   10.432 10.443  
M06-2X 6.976 10.323   10.341 10.371 10.371 10.392 10.377 10.377 10.405 10.372 10.376 10.417   10.429 10.426  
PBEPBE 7.107 10.349 10.380 10.314 10.346 10.346 10.379 10.397 10.397 10.393 10.376 10.352 10.417   10.413 10.433  
PBEPBEultrafine   10.349     10.346 10.346 10.379 10.397     10.376 10.352 10.417   10.413 10.433  
PBE1PBE 7.110 8.003 10.384 10.295 10.334 10.334 10.352 10.363 10.363 10.385 10.354 10.357 10.399   10.393 10.407  
HSEh1PBE 7.109 10.348 10.387 10.297 10.336 10.336 10.353 10.366 10.366 10.386 10.357 10.359 10.403   10.396 10.410  
TPSSh 7.151 10.378 10.417 10.325   10.369   10.404 10.404 10.419 10.392 10.394   10.439 10.424 10.443 10.443
wB97X-D 7.208 10.495 10.527 10.394 10.421 10.421 10.436 10.460 10.460 10.462 -2948.676 10.474 10.481 10.495 10.508 10.484 10.497
B97D3   2955.696     2967.612   2967.642   2967.782             2967.872  
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
Moller Plesset perturbation MP2 5.606 9.392 9.550 9.326 9.479 9.479 9.487 9.512 9.512 9.917 9.567 9.630 9.959 10.079 9.773 10.003 10.099
MP2=FULL 5.601 9.397 9.552 9.329 9.480 9.480 9.488 9.515 9.515 9.921 9.567 9.634 9.960 10.080 9.777 12.734 10.100
ROMP2 5.606 5.759 9.565 9.326 9.493 9.493 9.500 9.529 9.529 9.952 9.588 9.654 9.998   9.802    
MP3         9.472           9.562 9.632 10.036        
MP3=FULL   9.437 9.535 9.377   9.470   9.499 9.499 9.992 9.558 9.633 10.032   9.798 10.079  
MP4   9.445     9.476       9.507   9.566 9.630 10.075   9.808 10.128  
MP4=FULL   9.447     9.476       9.510     9.632 10.075   9.810 10.128  
B2PLYP 6.629 10.075 10.148 10.029 10.097 10.097 10.119 10.131 10.131 10.273 10.146 10.156     10.246 10.326  
B2PLYP=FULL 6.628 12.500 10.149 10.030 12.554 10.098 12.578 10.133 10.133 10.275 10.146 10.157 10.304   10.248 10.326  
B2PLYP=FULLultrafine 6.629 9.987 10.035 9.940 9.984 9.984 10.003 10.006 10.006 10.037 10.005 10.007 10.052   10.052 10.061  
Configuration interaction CID   9.442 9.497 9.386 9.432     9.457                  
CISD   9.442 9.509 9.389 9.442     9.470                  
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
Quadratic configuration interaction QCISD   9.448 9.545 9.395 9.477 9.477 9.488 9.508 9.508 10.021 9.572 9.640 10.066   9.807 10.113  
QCISD(T)         9.489     9.521     9.582 9.645 10.096   9.828 10.151  
QCISD(T)=FULL         9.489   9.501         9.648 10.096 10.239 9.830 10.151 10.257
QCISD(TQ)         10.097   9.498         9.646 10.096 10.231 9.835 10.161 10.256
QCISD(TQ)=FULL         9.490   9.502         9.648 10.095 10.239 9.834 10.151 10.271
Coupled Cluster CCD   9.448 9.531 9.392 9.467 9.467 9.476 9.493 9.493 9.997 9.556 9.623 10.041   9.785 10.088  
CCSD         9.476         10.019 9.571 9.639 10.064 10.193 9.805 10.110 10.208
CCSD=FULL         9.476         10.023 9.568 9.640 10.062 10.193 9.807 10.109 10.209
CCSD(T)         9.489 9.489   9.521     9.582 9.644 10.095 10.235 9.827 10.150 10.253
CCSD(T)=FULL         9.489           9.580 9.647 10.094 10.237 9.830 10.150 10.255
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

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 9.102 9.205 9.015 9.119 9.207 9.080
density functional B3LYP 10.493 10.533 10.396 10.436 10.551 10.451
wB97X-D 10.423 10.458 10.342 10.377 10.521 10.451
Moller Plesset perturbation MP2 9.293 9.542 9.263 9.498 9.390 9.339
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.