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Electron Affinity calculation details for CS2 (Carbon disulfide)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at B3LYP/cc-pVTZ
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -834.5720656     -834.5826074     0.0105419    
cm-1   1468.0     1037.8     430.2  
eV -22709.861 0.182 -22709.679 -22710.148 0.129 -22710.019 0.287 0.053 0.340
A scaling factor of 0.9666 was used for the vibrational zero-point energy (VZPE).