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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4871719     -15.9130621     0.4258902     0.0000000 15.9130621
cm-1   1797.5     2800.0     -1002.5      
eV -421.427 0.223 -421.205 -433.016 0.347 -432.669 11.589 -0.124 11.465 0.000 433.016
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).