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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYPultrafine/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4916965     -15.9164932     0.4247966     0.0000000 15.9164932
cm-1   1666.5     2797.4     -1130.9      
eV -421.551 0.207 -421.344 -433.110 0.347 -432.763 11.559 -0.140 11.419 0.000 433.110
A scaling factor of 0.97 was used for the vibrational zero-point energy (VZPE).