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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Cl (Chlorine atom)

Experimental Electron Affinity is 3.612724 ± 0.00003 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
composite G1 3.571
G2MP2 3.619
G2 3.602
G3 3.609
G3B3 3.622
G3MP2 3.677
G4 3.583

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
hartree fock HF -1.681 2.096 1.987 2.221 1.493 2.123 2.475 2.476 2.476 2.045   2.401   1.934 2.156 2.277 2.472 2.381 2.372    
ROHF   2.100 2.088 2.225 2.225 2.225 2.577 2.579 2.579         2.042 2.308 2.437 2.590 2.538 2.532    
density functional LSDA 0.032 6.875 3.720 3.684 3.902 3.902 4.496 5.314 5.314 3.805       4.190 5.163   5.075 4.421      
BLYP -0.860 2.796 2.768 2.981 2.969 2.969 3.642 3.541 3.508 2.908       2.710 3.171            
B1B95 -0.465 5.744 2.943 3.133 3.082 3.098 3.587 3.549 3.549 3.065 3.550     2.904 3.236   3.582 3.541     3.540
B3LYP -0.584 3.029 2.975 3.193 3.156 3.156 3.712 3.661 3.661 3.121   3.682 3.364 2.942 3.343 3.510 3.720 3.679 3.674   3.677
B3LYPultrafine   3.030 2.976 3.194 3.156 3.156 3.712 3.661 3.661 3.121 3.682 3.682   2.942 3.343     3.679      
B3PW91 -0.448 3.139 3.075 3.264 3.222 3.222 3.676 3.658 3.658 3.179       3.034 3.361            
mPW1PW91 -0.474 3.126 3.041 3.230 3.203 3.203 3.652 3.622 3.604 3.139       3.017 3.328   3.651 3.588 3.581    
M06-2X         3.212                                
PBEPBE -0.628 3.008 2.943 3.160 3.119 3.119 3.692 3.612 3.612 3.079   3.649   2.910 3.292   3.702 3.655     3.653
PBEPBEultrafine   3.008         -56.801         3.649           3.654      
HSEh1PBE         3.150                                
TPSSh         3.141   3.603               3.283            
Moller Plesset perturbation MP2 -1.681 2.479 2.528 2.659 2.712 2.712 3.185 3.133 3.133 3.071   3.594 2.899 2.604 3.218 3.531 3.554 3.632 3.721    
MP2=FULL -1.681 2.482 2.531 2.660 2.715 2.715 3.187 3.131 3.131 3.078       2.607 3.220 3.536 3.558 3.635 3.726    
ROMP2 -1.681 4.564 2.088 2.225 2.225 2.225 2.577 2.579 2.579 2.195       2.042 2.308   2.590     2.308  
MP3         2.635   2.589                            
MP3=FULL         2.634   3.088                            
MP4   2.493     2.624       3.038           3.109     3.676      
Configuration interaction CID   2.478 2.384 2.663 2.567     2.953                          
CISD   2.477 2.381 2.662 2.561     2.952                          
Quadratic configuration interaction QCISD   2.496 2.417 2.685 2.603 2.603 3.070 3.001 3.001 2.900       2.468 3.039   3.384 3.415      
QCISD(T)         2.614                 2.468 3.083            
Coupled Cluster CCD   2.497 2.420 2.686 2.610 2.610 3.061 3.003 3.003 2.917       2.477 3.054 3.362 3.387 3.427 3.522   3.425
CCSD         2.603                 2.468 3.041            
CCSD(T)         2.614             3.467   2.468 3.084 3.421 3.431 3.506 3.607    
CCSD(T)=FULL         2.614   2.842             2.469 3.082 3.420 3.431 3.505 3.606    

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 2.283 2.170 2.352 2.241 1.879 1.830
density functional B1B95       3.177    
B3LYP 3.281 3.236 3.307 3.265 2.791 2.791
B3LYPultrafine       3.265 2.791  
Moller Plesset perturbation MP2 2.647 2.839 2.789 2.952 2.133 2.171
ROMP2 2.288   2.358   1.883 1.835
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.