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

Calculated Electron Affininty for CCl3 (Trichloromethyl radical)

Experimental Electron Affinity is 2.173 ± 0.097 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 2.161
G4 2.052
CBS-Q 2.202

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -1.035 2.126 0.968 1.736 0.701 0.701 0.910 0.982 0.982 0.629 0.895 0.843 0.736 1.067 0.854
ROHF   2.218 1.085   0.828 0.828 1.037 1.111       0.969 0.880    
density functional LSDA 0.378 3.310 2.310 3.051 2.149   2.506 2.541 2.541 2.064   2.168 2.301    
SVWN   3.310     2.149   2.506                
BLYP 0.155 2.993 2.158 2.812 1.923 1.923 2.317 2.317 2.317 1.801   1.878 2.012    
B1B95 0.198 11.644 1.924 2.616 1.667 1.667 1.948 1.990 1.990 1.585   1.722 1.749 2.065  
B3LYP 0.270 3.092 2.129 2.840 1.896 1.896 2.228 2.256 2.256 1.796 2.143 1.909 1.983 2.306 2.153
B3LYPultrafine         1.897                    
B3PW91 0.252 3.066 2.069 2.751 1.797 1.797 2.054 2.098 2.098 1.700   1.852 1.853    
mPW1PW91 0.187 3.055 1.984 2.674 1.768 1.768 2.032 2.061 2.012 1.625   1.835 1.824    
M06-2X         1.917                    
PBEPBE 0.129 3.002     1.825 1.825 2.163 2.169 2.169 1.709     1.891    
PBE1PBE         1.670                    
HSEh1PBE         1.672                    
TPSSh             2.125                
Moller Plesset perturbation MP2 -1.115 2.510 1.531 2.257 1.265 1.265 1.613 1.590 1.590   1.602 1.495   2.166  
MP2=FULL   2.514     1.244 1.244 1.595 1.571 1.571     1.481      
ROMP2   2.188     0.819 0.819 1.030 1.106       0.957 0.870    
MP3         1.276                    
MP3=FULL         1.252   1.566                
MP4         1.370                    
B2PLYP         1.599               1.845    
Configuration interaction CID         1.054                    
CISD         1.050                    
Quadratic configuration interaction QCISD   2.564     1.257                    
Coupled Cluster CCD         1.270                    
CCSD         1.247                    
CCSD(T)         1.319                    

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 1.834 0.912 1.893 0.955 1.875 1.804
density functional B3LYP 3.022 2.156 3.016 2.166 2.813 2.765
Moller Plesset perturbation MP2 2.337 1.665 2.454 1.773 2.191 2.219
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.