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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4959167     -15.9213817     0.4254650     0.0000000 15.9213817
cm-1   1720.7     2754.7     -1034.0      
eV -421.665 0.213 -421.452 -433.243 0.342 -432.901 11.577 -0.128 11.449 0.000 433.243
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).