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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

mPW1PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4775485     -15.8975165     0.4199680     0.0000000 15.8975165
cm-1   1798.0     2737.3     -939.3      
eV -421.166 0.223 -420.943 -432.593 0.339 -432.254 11.428 -0.116 11.311 0.000 432.593
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).