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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

HF/cc-pV(T+d)Z

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -298.8624755     -299.1436427     0.2811672     0.0000000 299.1436427
cm-1   399.5     341.2     58.3      
eV -8132.462 0.050 -8132.412 -8140.112 0.042 -8140.070 7.651 0.007 7.658 0.000 8140.112
A scaling factor of 0.9103 was used for the vibrational zero-point energy (VZPE).