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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

TPSSh/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4995715     -15.9175954     0.4180239     0.0000000 15.9175954
cm-1   1837.4     2778.8     -941.3      
eV -421.765 0.228 -421.537 -433.140 0.345 -432.795 11.375 -0.117 11.258 0.000 433.140
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).