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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2=FULL/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.1850226     -15.5838664     0.3988438     0.0000000 15.5838664
cm-1   1807.8     2964.8     -1157.0      
eV -413.205 0.224 -412.981 -424.059 0.368 -423.691 10.853 -0.143 10.710 0.000 424.059
A scaling factor of 0.8889 was used for the vibrational zero-point energy (VZPE).