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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4539494     -15.8745267     0.4205773     0.0000000 15.8745267
cm-1   1788.0     2780.6     -992.6      
eV -420.523 0.222 -420.302 -431.968 0.345 -431.623 11.444 -0.123 11.321 0.000 431.968
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).