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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

mPW1PW91/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4831389     -15.9034330     0.4202941     0.0000000 15.9034330
cm-1   1852.4     2734.8     -882.3      
eV -421.318 0.230 -421.088 -432.754 0.339 -432.415 11.437 -0.109 11.327 0.000 432.754
A scaling factor of 0.9581 was used for the vibrational zero-point energy (VZPE).