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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

mPW1PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2803867     -15.6936882     0.4133015     0.0000000 15.6936882
cm-1   1806.9     2858.4     -1051.5      
eV -415.800 0.224 -415.576 -427.047 0.354 -426.693 11.247 -0.130 11.116 0.000 427.047
A scaling factor of 0.8789 was used for the vibrational zero-point energy (VZPE).