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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

M06-2X/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4640172     -15.8895498     0.4255326     0.0000000 15.8895498
cm-1   1863.6     2915.1     -1051.5      
eV -420.797 0.231 -420.566 -432.377 0.361 -432.015 11.579 -0.130 11.449 0.000 432.377
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).