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Calculated Electron Affininty for CH2 (Methylene)

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Experimental Electron Affinity is 0.652 ± 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 0.735
G3 0.658
G3B3 0.639
G4 0.700
CBS-Q 0.696

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -6.557 -2.280 -2.280 -2.133 -1.955 -1.959 -1.049 -1.496 -1.512 -1.862 -0.961 -1.206 -1.614 -1.302 -1.156 -0.930 -0.956 -0.958 -1.302 -0.954
ROHF   -2.211 -2.211 -2.188 -1.916 -1.916 -1.122 -1.455 -1.612     -1.295 -1.575 -1.264 -1.268 -2.131 -1.971 -1.891    
density functional BLYP -4.844 -0.917 -0.917 -0.728 -0.601 -0.591 0.728 0.011 0.001 -0.483   0.417 -0.218 0.249   0.827 0.826   0.249  
B1B95 -4.947 -0.974 -0.974 -0.814 -0.662 -0.751 0.443 -0.240 -0.142 -0.544   0.208 -0.298 0.078   0.552 0.534   0.090  
B3LYP -4.796 -0.822 -0.822 -0.646 -0.500 -0.492 0.696 0.071 0.060 -0.387 0.770 0.445 -0.130 0.299 0.483 0.800 0.793 0.797 0.300  
B3LYPultrafine   -0.822     -0.500 -0.493 0.696 0.071       0.445 -0.130 0.299   0.800 0.793      
B3PW91 -4.921 -0.857 -0.857 -0.706 -0.555 -0.544 0.516 -0.028 -0.037 -0.442   0.305 -0.202 0.188   0.628 0.619   0.188  
mPW1PW91 -4.994 -0.904 -0.921 -0.776 -0.603 -0.594 0.453 -0.082 -0.107 -0.507   0.228 -0.249 0.131   0.555 0.545   0.131  
M06-2X -5.108 -1.059 -1.059 -0.846 -0.689 -0.682 0.404 -0.159 -0.168 -0.569   0.217 -0.330 0.105   0.497 0.514      
PBEPBE -4.958 -0.869 -0.868 -0.703 -0.568 -0.556 0.664 0.004 -0.003 -0.448 0.742 0.377 -0.191 0.239   0.776 0.775   0.239  
PBEPBEultrafine   -0.868     -0.568 -0.556 0.663 0.004       0.376 -0.190 0.239   0.775 0.774      
PBE1PBE -5.071 -0.942 -0.942 -0.793 -0.635 -0.635 0.442 -0.112 -0.122 -0.523   0.221 -0.278 0.107   0.558 0.549      
HSEh1PBE -5.066 -0.958 -0.958 -0.802 -0.645 -0.636 0.442 -0.115 -0.125 -0.531   0.224 -0.284 0.105   0.559 0.547      
TPSSh   -0.912 -0.912 -0.780 -0.650 -0.642 0.394 -0.146   -0.550   0.178 -0.321 0.058   0.491 0.491      
wB97X-D     -0.888   -0.551   0.532   -0.025     0.321 0.532 0.186     0.620      
B97D3   -0.834     -0.545   0.625   0.018   0.713 0.380   0.235     0.723      
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -6.409 -1.814 -1.814 -1.570 -1.229 -1.146   -0.613 -0.505 -0.821   -0.151 -0.648 -0.028 0.249 0.407 0.527 0.573 -0.028  
MP2=FULL -6.409 -1.813 -1.813 -1.568 -1.230 -1.149 0.040 -0.611 -0.504 -0.823   -0.151 -0.649 -0.050 0.240 0.407 0.513 0.565    
ROMP2 -6.371 -1.784 -1.784 -1.538 -1.210 -1.130 0.058 -0.594 -0.489 -0.802   -0.135 -0.631 -0.012   -1.477        
MP3         -1.195   0.126         -0.143 -0.595 -0.001            
MP3=FULL         -1.197   0.022         -0.145 -0.597 -0.027            
MP4   -1.748     -1.140       -0.414     -0.069 -0.554 0.069   0.509 0.616      
MP4=FULL   -1.747     -1.142       -0.415       -0.557 0.043   0.508 0.597      
B2PLYP -5.371 -1.195 -1.195 -0.996 -0.788 -0.760 0.426 -0.208 -0.184 -0.585   0.193 -0.352 0.132   0.618 0.649      
B2PLYP=FULL -5.371 -1.194 -1.194 -0.995 -0.788 -0.761 0.425 -0.207 -0.184 -0.586   0.193 -0.352 0.125   0.618 0.645      
B2PLYP=FULLultrafine -5.371 -1.194 -1.194 -0.995 -0.788 -0.761 0.425 -0.208 -0.184 -0.586   0.193 -0.353 0.125   0.618 0.645      
Configuration interaction CID   -1.819 -1.819 -1.583 -1.250     -0.665           -0.152            
CISD     -1.809 -1.575 -1.239     -0.657           -0.150            
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   -1.770 -7.292 -1.526 -1.171 -1.092 0.061 -0.571 -0.470 -0.766   -0.136 -0.597 -0.025   0.416 0.486   -0.024  
QCISD(T)         -1.143     -0.530       -0.076 -0.559 0.051   0.509 0.604   0.051  
QCISD(T)=FULL         -1.145   0.128           -0.561 0.024 0.305 0.508 0.585 0.623    
QCISD(TQ)         -1.146   0.130           -0.557 0.051 0.315 0.511 0.600      
QCISD(TQ)=FULL         -1.148   0.127           -0.559 0.024 0.303 0.509 0.582 0.618    
Coupled Cluster CCD   -1.783 -1.783 -1.538 -1.187 -1.104 0.017 -0.585 -0.479 -0.777   -0.151 -0.603 -0.030   0.385 0.461   -0.030  
CCSD         -1.179 -1.098 0.049 -0.578   -0.772   -0.143 -0.601 -0.029 0.215 0.405 0.476 0.501    
CCSD=FULL         -1.181         -0.776   -0.145 -0.603 -0.056 0.203 0.404 0.458 0.489    
CCSD(T)         -1.146 -1.062 0.125 -0.533       -0.079 -0.560 0.050 0.314 0.504   0.629 0.050  
CCSD(T)=FULL         -1.148             -0.081 -0.563 0.023 0.303 0.503 0.581      
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 cc-pV(T+d)Z 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 -1.596 -1.447 -1.443 -1.294 -1.632 -1.629     -1.149
density functional B3LYP -0.155 -0.034 0.092 0.210 -0.169 -0.171     0.495
PBEPBE                 0.434
Moller Plesset perturbation MP2 -0.950 -0.650 -0.700 -0.403 -0.949 -0.940     0.169
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.