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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

BLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4776769     -15.8919267     0.4142498     0.0000000 15.8919267
cm-1   1687.2     2846.7     -1159.5      
eV -421.169 0.209 -420.960 -432.441 0.353 -432.088 11.272 -0.144 11.129 0.000 432.441
A scaling factor of 0.9919 was used for the vibrational zero-point energy (VZPE).