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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -885.0115377     -885.2467063     0.2351687     0.0000000 885.2467063
cm-1   2539.4     2410.3     129.1      
eV -24082.389 0.315 -24082.074 -24088.788 0.299 -24088.489 6.399 0.016 6.415 0.000 24088.788
A scaling factor of 0.885 was used for the vibrational zero-point energy (VZPE).