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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

mPW1PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4790176     -15.8986844     0.4196668     0.0000000 15.8986844
cm-1   1869.2     2729.2     -860.0      
eV -421.205 0.232 -420.974 -432.625 0.338 -432.287 11.420 -0.107 11.313 0.000 432.625
A scaling factor of 0.9518 was used for the vibrational zero-point energy (VZPE).