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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4830878     -15.9142385     0.4311507     0.0000000 15.9142385
cm-1   1707.8     2845.6     -1137.8      
eV -421.316 0.212 -421.105 -433.048 0.353 -432.696 11.732 -0.141 11.591 0.000 433.048
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).