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 NS (Mononitrogen monosulfide)

Experimental Ionization Energy is 8.87 ± 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
composite G2 8.714
G3 8.813
G3B3 8.865
G4 8.877
CBS-Q 8.912

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 daug-cc-pVTZ
hartree fock HF 6.743 10.557 9.219 10.718 9.110 9.110 9.151 9.064 9.064 8.997   9.190 9.128 9.071 9.041 9.213 8.764 9.053 9.101
density functional LSDA 7.060 5.636 9.281 9.819 9.365 9.365 9.487 9.369 9.369 9.357     9.345 9.445   9.515 9.494    
BLYP 6.508 9.033 8.667 9.226 8.764 8.764 8.910 8.777 8.777 8.753     8.725 8.839          
B1B95 6.906   8.811 9.389 8.827 8.827 8.917 8.808 8.808 8.812     8.815 8.864   8.940 8.909    
B3LYP 6.930 9.451 9.001 9.626 9.064 9.064 9.179 9.061 9.061 9.043   9.159 9.038 9.117 9.135 9.201 9.169 9.157  
B3LYPultrafine         9.064                       9.169    
B3PW91 7.016 9.528 9.076 9.658 9.097 9.097 9.181 9.086 9.086 9.076     9.094 9.137          
mPW1PW91 8.357 9.565 9.091 9.697 9.110 9.110 9.195 9.104 9.104 9.088     9.104 9.148          
M06-2X     8.933   8.941           9.018                
PBEPBE 6.633 9.181 8.815 9.342 8.883 8.883 9.003 8.888 8.888 8.878     8.861 8.950          
PBE1PBE         9.071                            
HSEh1PBE   9.512     9.069   9.157             9.113          
TPSSh         9.043   9.127     9.021       9.089          
wB97X-D     9.029   9.033   9.114   9.020     9.090 9.614 9.048     9.085    
B97D3   9.245     8.889   8.995   8.899   8.987 8.978   8.940     8.991   8.990
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 3.819 6.425 6.875 6.510 7.741 7.130 7.232 7.725 7.157 8.116   7.230 7.177 7.578 8.295 7.421 8.289 8.337  
MP2=FULL 3.809 6.414 6.867 6.500 7.127 7.127 7.229 7.722 7.157 8.108     7.175 7.590 8.294     8.336  
MP3         7.946                            
MP3=FULL         8.289   8.380                        
MP4   3.784     7.344       7.899         8.386          
B2PLYP         8.554                 8.743          
B2PLYP=FULLultrafine         8.552               8.557 8.741     8.812    
Configuration interaction CID   8.259     8.031     8.041                      
CISD         8.185     8.311                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   8.614 8.208 8.813 8.321 8.321 8.421 8.312 8.315 8.667     8.408 8.752          
QCISD(T)         8.205               8.306 8.672   8.603 8.785    
Coupled Cluster CCD   7.885 7.667   8.181 8.181 8.274 7.840 8.159 8.539     8.276 8.630   8.535 8.721    
CCSD         8.305                            
CCSD(T)                         8.299 8.621   8.596 8.780    
CCSD(T)=FULL         7.893                            
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 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 10.863 9.265 10.739 9.187 10.795 10.589     9.021
density functional B3LYP 9.841 9.241 9.711 9.164 9.453 9.618     9.130
PBEPBE                 8.972
Moller Plesset perturbation MP2 6.682 7.275 6.554 7.209 6.682 6.543     8.230
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.