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Calculated Electron Affininty for CCl3 (Trichloromethyl radical)

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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
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-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 0.853
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      
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   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                     2.153  
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     2.094   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   2.960     1.672   1.949             1.742      
TPSSh         1.869   2.125     1.755       1.907      
wB97X-D     1.984   1.783   2.046   2.098     2.003 2.046 1.858   1.988  
B97D3   3.163     1.936   2.254   2.276   2.071 2.166   1.990   2.154  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -1.115 2.510 1.531 2.257 1.265 1.265 1.613 1.589 1.590     1.602 1.495   2.166    
MP2=FULL   2.514     1.244 1.244 1.595 1.571 1.571       1.481        
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                        
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.564     1.257                        
Coupled Cluster CCD         1.270                        
CCSD         1.247                        
CCSD(T)         1.319                        
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 aug-cc-pVDZ aug-cc-pVTZ 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 1.834 0.912 1.893 0.955 1.875 1.804     0.688
density functional B3LYP 3.022 2.156 3.016 2.166 2.813 2.765     1.912
PBEPBE                 1.819
Moller Plesset perturbation MP2 2.337 1.665 2.454 1.773 2.191 2.219     1.787
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.