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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for PF- (phosphorus monofluoride anion)

2009091E

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -438.5739133     -438.9216959     0.3477826     0.0000000 438.9216959
cm-1   502.9     424.7     78.1      
eV -11934.203 0.062 -11934.141 -11943.667 0.053 -11943.614 9.464 0.010 9.473 0.000 11943.667
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).