National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for NCO (isocyanato radical)

Experimental Electron Affinity is 3.609 ± 0.005 eV
Please note! These calculated electron affinity 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

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
composite G2 3.580
G3 3.536
G3B3 3.564
G4 3.581
CBS-Q 3.560

Electron Affinities 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 -3.586 1.276 1.276 1.900 1.770 1.770 2.263 1.891 1.891 1.672   2.171 1.674 1.989 2.103 2.209 2.189 2.182 2.187
density functional LSDA -0.760 3.056 3.056 3.706 3.536 3.536 4.285 3.854 3.854 3.512     3.483 4.012   4.263      
BLYP -1.673 2.024 2.024 2.697 2.519 2.519 3.378 2.837 2.837 2.493     2.470 3.027          
B1B95 -1.515 2.237 2.237 2.829 2.671 2.671 3.306 2.872 2.872 2.627     2.606 3.016   3.276 3.389    
B3LYP -1.466 2.336 2.336 2.993 2.803 2.803 3.547 3.073 3.073 2.762   3.438 2.741 3.237 3.394 3.519 3.522 3.519  
B3LYPultrafine         2.803                       3.522    
B3PW91 -1.374 2.493 2.493 3.080 2.885 2.885 3.514 3.111 3.111 2.826     2.818 3.236          
mPW1PW91 -1.426 2.473 2.473 3.054 2.854 2.854 3.483 3.067 3.067 2.790     2.786 3.189          
M06-2X     2.670               3.633                
PBEPBE -1.487 2.289 2.289 2.895 2.710 2.710 3.471 2.977 2.977 2.668     2.661 3.140          
PBE1PBE         2.824                            
TPSSh         2.725   3.373     2.658       3.076          
wB97X-D     2.498   2.908   3.545   3.119     3.418 3.545 3.230     3.469    
B97D3   2.311     2.699   3.415   2.941   3.377 3.283   3.082     3.371   3.369
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 -1.683 2.567 2.567 3.459 3.130 3.130 3.836 3.272 3.272 3.265   3.655 3.034 3.684   3.943      
MP2=FULL -1.683 2.568 2.568 3.460 3.131 3.131 3.836 3.277 3.277 3.265     3.037 3.686   3.943      
MP3         2.699                            
MP3=FULL         2.701   3.314                        
MP4   2.304     2.852       3.022                    
B2PLYP                           3.264          
B2PLYP=FULLultrafine         2.800               2.732 3.266     3.581    
Configuration interaction CID   1.925 1.925 2.732 2.557     2.676                      
CISD   1.794 1.794 2.565 2.491     2.622                      
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   1.708 1.708 2.487 2.545 2.545 3.198 2.700         2.459            
QCISD(T)         2.584                            
Coupled Cluster CCD   2.031 2.031 2.898 2.728 2.728 3.365 2.858         2.625            
CCSD         2.564                            
CCSD(T)         2.546               2.518 3.185   3.411 3.550    
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

Electron Affinities 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 2.168 2.019 2.168 2.093 2.126 2.127     2.100
density functional B3LYP 3.346 3.097 3.346 3.167 3.354 3.344     3.380
PBEPBE                 3.286
Moller Plesset perturbation MP2 3.963 3.473 4.005 3.548 3.949 3.950     3.835
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.