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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3587007     -15.7593718     0.4006711     0.0000000 15.7593718
cm-1   1568.1     2690.0     -1121.8      
eV -417.931 0.194 -417.737 -428.834 0.334 -428.501 10.903 -0.139 10.764 0.000 428.834
A scaling factor of 0.9029 was used for the vibrational zero-point energy (VZPE).