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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3691553     -15.7677804     0.3986251     -15.3532432 0.4145372
cm-1   1714.1     2675.9     -961.8      
eV -418.216 0.213 -418.003 -429.063 0.332 -428.731 10.847 -0.119 10.728 -417.783 11.280
A scaling factor of 0.9042 was used for the vibrational zero-point energy (VZPE).