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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

M06-2X/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4709164     -15.8946983     0.4237818     0.0000000 15.8946983
cm-1   1771.4     2762.0     -990.6      
eV -420.985 0.220 -420.765 -432.517 0.342 -432.174 11.532 -0.123 11.409 0.000 432.517
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).