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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

mPW1PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3811451     -15.8041272     0.4229822     0.0000000 15.8041272
cm-1   1852.3     2731.5     -879.1      
eV -418.542 0.230 -418.313 -430.052 0.339 -429.714 11.510 -0.109 11.401 0.000 430.052
A scaling factor of 0.9496 was used for the vibrational zero-point energy (VZPE).