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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

M06-2X/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4696099     -15.8943127     0.4247029     0.0000000 15.8943127
cm-1   1788.8     2902.2     -1113.5      
eV -420.949 0.222 -420.728 -432.506 0.360 -432.146 11.557 -0.138 11.419 0.000 432.506
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).