National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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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 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     9.098 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   11.014 11.082   11.074 11.087  
SVWN                     11.047            
BLYP 7.024 10.316 10.324 10.291 7.927 10.299 10.347 10.348 10.385 10.363   10.295 10.404        
B1B95 7.224 7.928 10.299 10.230 10.259 10.273 10.282 10.302 10.296 10.312   10.276 10.318   10.321 10.339  
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         10.477                     12.770  
B3PW91 7.237 10.439 10.474 10.381 10.418 10.418 10.433 10.440 10.440 10.466   10.447 10.482        
mPW1PW91 7.188 10.365 10.422 10.330 10.352 10.352 10.369 10.379 10.396 10.420   10.378 10.417   10.432 10.443  
M06-2X     7.974                            
PBEPBE 7.107 10.349 10.380 10.314 10.346 10.346 10.379 10.397 10.397 10.393   10.352 10.417   10.413 10.433  
PBE1PBE         10.334                        
TPSSh         2967.154   2967.172           2967.405        
wB97X-D     8.176   8.108       8.112       8.113     8.115  
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 2965.160 9.479 9.487 7.801 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   9.634 9.960 10.080 9.777 12.734 10.100
ROMP2 5.606 7.616 11.422 9.546 11.280 11.280 11.301 11.416 11.416 12.203   11.507 12.454   11.705    
MP3         9.472   2965.294                    
MP3=FULL         2965.235   2965.241                    
MP4   9.445     9.476       9.507       10.075        
B2PLYP                         2966.947        
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   9.640 10.066   9.807 10.113  
QCISD(T)         9.489             9.645 10.096        
Coupled Cluster CCD   9.448 9.531 9.392 9.467 9.467 9.476 9.493 9.493 9.997   9.623 10.041   9.785 10.088  
CCSD         9.476             9.639 10.064        
CCSD(T)         9.489             9.644 10.095 10.235 9.827 10.150 10.253
CCSD(T)=FULL         9.489             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
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.