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Calculated Ionization Energy for for MgF (Magnesium monofluoride)

2009091408

MP2/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 -299.1420756     -299.4228935     0.2808179     0.0000000 299.4228935
cm-1   394.6     343.2     51.4      
eV -8140.070 0.049 -8140.021 -8147.711 0.043 -8147.669 7.641 0.006 7.648 0.000 8147.711
A scaling factor of 0.9525 was used for the vibrational zero-point energy (VZPE).