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
XXIOddities

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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
semi-empirical AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 9.152 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 9.048 9.053
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  
SVWN   9.647     9.365   9.487       9.473            
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 5.425 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     8.941   8.941                        
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       9.020       9.048     9.085  
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 3.819 6.425 6.875 6.510 7.120 7.130 7.232 7.146 7.157 7.534 7.230 7.177 7.578 7.716 7.421 7.667 7.755
MP2=FULL 3.809 6.414 6.867 6.500 7.127 7.127 7.229 7.722 7.157 8.108   7.833 7.590 7.731     8.336
MP3         7.946                        
MP3=FULL         8.289   8.380                    
MP4   3.784     7.344       7.899       7.810        
B2PLYP         8.554               8.743        
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   8.614 8.208 8.813 8.321 8.321 8.421 8.312 8.315 8.667   8.131 8.742        
QCISD(T)         8.187             8.306 8.672   8.603 8.785  
Coupled Cluster CCD   7.885     7.798 8.181 8.274 7.840 8.159 8.539   7.831 8.630   8.535 8.721  
CCSD         8.309                        
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) 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 10.863 9.265 10.739 9.187 10.795 10.589
density functional B3LYP 9.841 9.241 9.711 9.164 9.739 9.618
Moller Plesset perturbation MP2 6.682 7.275 6.554 7.209 6.682 6.543
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.