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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBE1PBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4513409     -15.8718201     0.4204792     0.0000000 15.8718201
cm-1   1861.3     2756.6     -895.3      
eV -420.452 0.231 -420.222 -431.894 0.342 -431.552 11.442 -0.111 11.331 0.000 431.894
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).