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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B1B95/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4713111     -15.8908733     0.4195622     0.0000000 15.8908733
cm-1   1791.2     2745.0     -953.8      
eV -420.996 0.222 -420.774 -432.413 0.340 -432.072 11.417 -0.118 11.299 0.000 432.413
A scaling factor of 0.9586 was used for the vibrational zero-point energy (VZPE).