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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4788811     -15.9014166     0.4225354     0.0000000 15.9014166
cm-1   1826.4     2793.5     -967.1      
eV -421.202 0.226 -420.975 -432.700 0.346 -432.353 11.498 -0.120 11.378 0.000 432.700
A scaling factor of 0.9643 was used for the vibrational zero-point energy (VZPE).