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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP3=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4070689     -15.8311989     0.4241300     0.0000000 15.8311989
cm-1   1834.8     2728.7     -893.9      
eV -419.248 0.227 -419.020 -430.789 0.338 -430.451 11.541 -0.111 11.430 0.000 430.789
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).