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Calculated Electron Affininty for CCH2 (vinylidene)

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Experimental Electron Affinity is 0.49 ± 0.006 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 0.489
G3 0.546
G4 0.545
CBS-Q 0.540

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
hartree fock HF -4.499 -0.836 -0.836 -0.701 -0.777 -0.787 -0.079 -0.415 -0.430 -0.773 -0.087   -0.513 -0.306 -0.197 -0.046 -0.089 -0.091
density functional BLYP -4.028 -0.580 -0.580 -0.417 -0.449 -0.456 0.576 0.055 0.044 -0.409     -0.128 0.217        
B1B95 -3.971 -0.498 -0.498 -0.371 -0.408 -0.504 0.418 0.003 -0.011       -0.128 0.129        
B3LYP -3.843 -0.368 -0.368 -0.217 -0.254 -0.262 0.662 0.208 0.195 -0.225   0.501 0.047 0.353 0.492 0.694 0.667 0.669
B3LYPultrafine         -0.254   0.662             0.354        
B3PW91 -3.764 -0.216 -0.216 -0.096 -0.127 -0.135 0.673 0.294 0.280 -0.105     0.150 0.416        
mPW1PW91 -3.774 -0.220 -0.220 -0.103 -0.134 -0.143 0.660 0.279 0.265 -0.115     0.141 0.398        
M06-2X     -0.412                              
PBEPBE -3.908 -0.337 -0.337 -0.201 -0.228 -0.237 0.703 0.231 0.217 -0.202     0.068 0.377     0.741  
PBEPBEultrafine         -0.228                          
TPSSh         -0.160   0.641     -0.136       0.381        
wB97X-D     -0.358   -0.262   0.570   0.148     0.430 -0.033 0.276     0.551  
B97D3   -0.385     -0.280   0.621   0.161   0.619 0.453   0.311     0.642  
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
Moller Plesset perturbation MP2 -5.229 -1.056 -1.056 -0.870 -0.774 -0.732   -0.258 -0.207 -0.539   0.069 -0.312 0.104   0.432 0.462  
MP2=FULL -5.233 -1.058 -1.058 -0.872 -0.773 -0.733 0.205 -0.256 -0.206 -0.542     -0.314 0.093   0.429 0.447  
MP3=FULL         -0.813   0.126                      
MP4   -1.124     -0.845                          
B2PLYP=FULLultrafine         -0.473                          
Configuration interaction CID   -1.075 -1.075 -0.892 -0.826     -0.341                    
CISD   -1.028 -1.028 -0.843 -0.802     -0.321                    
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
Quadratic configuration interaction QCISD   -1.023 -1.023 -0.822 -0.776 -0.724 0.168 -0.269 -0.207 -0.517     -0.303 0.086        
QCISD(T)         -0.783                          
Coupled Cluster CCD   -1.126 -1.126 -0.935 -0.850 -0.799 0.084 -0.338 -0.277 -0.591     -0.379 0.025        
CCSD         -0.775   0.578   -0.208                  
CCSD(T)         -0.783   0.621   -0.205       -0.305 0.115   0.453 0.473  
CCSD(T)=FULL         -0.783               -0.308 0.099   0.450    
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

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 -0.198 -0.301 -0.080 -0.219 -0.239 -0.233     -0.194
density functional B3LYP 0.287 0.227 0.466 0.389 0.246 0.245     0.490
PBEPBE                 0.509
Moller Plesset perturbation MP2 -0.338 -0.260 -0.154 -0.094 -0.348 -0.346     0.254
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.