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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3594431     -15.7547337     0.3952907     0.0000000 15.7547337
cm-1   1675.6     2714.6     -1039.0      
eV -417.952 0.208 -417.744 -428.708 0.337 -428.372 10.756 -0.129 10.628 0.000 428.708
A scaling factor of 0.9004 was used for the vibrational zero-point energy (VZPE).