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Calculated Electron Affininty for CS2 (Carbon disulfide)

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Experimental Electron Affinity is 0.79998 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 0.374
G3 0.458
CBS-Q 0.477

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 daug-cc-pVTZ
hartree fock HF -5.032 0.637 0.086 0.827 0.218 0.218 0.447 0.383 0.383 0.087   0.314 0.090 0.198 0.267 0.468 0.360 0.336 0.358
density functional BLYP -5.354 0.100 -0.282 0.263 -0.078 -0.078 0.392 0.265 0.265 -0.134   0.180 -0.170 0.091          
B1B95 -5.012   -0.069 0.477 0.066 0.066 0.389 0.298 0.298 -0.008   0.235 0.005 0.151   0.448 0.357    
B3LYP -4.987 0.443 0.039 0.606 0.219 0.219 0.603 0.507 0.507 0.146   0.432 0.130 0.342 0.437 0.661 0.574 0.559  
B3LYPultrafine         0.218               0.130 0.342   0.660 0.574    
B3PW91 -4.906               0.499 0.208   0.448              
mPW1PW91 -4.883 0.575 0.169 0.692 0.299 0.299 0.600 0.511 0.511 0.221   0.455 0.243 0.376   0.668 0.568    
M06-2X -4.981 0.492 0.059 0.670 0.216 0.216 0.533 0.462 0.462 0.123   0.413 0.110 0.319   0.554 0.501    
PBEPBE -5.248 0.273 -0.102 0.400 0.070 0.070 0.473 0.356 0.356 0.015   0.280 0.003 0.204   0.538 0.465    
PBEPBEultrafine         0.070               0.003 0.204   0.538 0.465    
PBE1PBE -4.969   0.127 0.662 0.269 0.269 0.578 0.492 0.492 0.193   0.428 0.204 0.348   0.637 0.549    
HSEh1PBE -4.976 0.517 0.111 0.647 0.255 0.255   0.487 0.487 0.182   0.424 0.193 0.343   0.634 0.544    
TPSSh         0.224   0.527     0.150       0.310          
wB97X-D     0.216   0.337   0.631   0.542     0.495 -0.476 0.391     0.569    
B97D3   0.308     0.059   0.427   0.342   0.366 0.270   0.186     0.411    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 -6.813 -0.523 -0.789 -0.312 -0.617 -0.616 -0.233 -0.336 -0.336 -0.378   -0.358 -0.577 -0.197 -0.018 0.117 0.106 0.131  
MP2=FULL -6.826 -0.530 -0.803 -0.321 -0.636 -0.636 -0.255 -0.347 -0.347 -0.440   -0.373 -0.594 -0.245 -0.038 0.100 0.060 0.114  
B2PLYP -5.626 0.088 -0.284 0.272 -0.098 -0.098 0.289 0.183 0.183 -0.060   0.129 -0.144 0.126   0.450 0.388    
B2PLYP=FULL -5.630 0.086 -0.288 0.270 -0.104 -0.104 0.282 0.180 0.180 -0.080   0.125 -0.149 0.111   0.444 0.374    
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 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 0.997 0.400 1.039 0.401 0.753 0.637     0.185
density functional B3LYP 0.888 0.521 0.912 0.513 0.586 0.459     0.342
PBEPBE                 0.208
Moller Plesset perturbation MP2 -0.077 -0.290 -0.021 -0.276 -0.482 -0.526     -0.188
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.