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Electron Affinity calculation details for PF6 (Hexafluorophosphate neutral)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at B1B95/cc-pVTZ
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -940.6023454     -940.8692244     0.2668790    
cm-1   3884.1     4101.5     -217.4  
eV -25595.091 0.482 -25594.610 -25602.354 0.509 -25601.845 7.262 -0.027 7.235
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).