National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
density functional LSDA -0.760 3.056 3.056 3.706 3.536 3.536 4.285 3.854 3.854 3.512     4.012   4.263    
SVWN                     4.200            
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 3.388  
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     3.037                            
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       3.119       3.230     3.469  
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 -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        
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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(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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2.168 2.019 2.168 2.093 2.126 2.127
density functional B3LYP 3.346 3.097 3.346 3.167 3.354 3.344
Moller Plesset perturbation MP2 3.963 3.473 4.005 3.548 3.949 3.950
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.