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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1.7670815     -2.1805535     0.4134720     0.0000000 2.1805535
cm-1   1815.5     2835.7     -1020.2      
eV -48.085 0.225 -47.860 -59.336 0.352 -58.984 11.251 -0.126 11.125 0.000 59.336
A scaling factor of 0.976 was used for the vibrational zero-point energy (VZPE).