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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

BLYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4756506     -15.8903362     0.4146857     0.0000000 15.8903362
cm-1   1550.0     2851.2     -1301.3      
eV -421.114 0.192 -420.922 -432.398 0.354 -432.045 11.284 -0.161 11.123 0.000 432.398
A scaling factor of 1.0016 was used for the vibrational zero-point energy (VZPE).