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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBEPBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4431959     -15.8589563     0.4157604     0.0000000 15.8589563
cm-1   1769.6     2811.6     -1042.0      
eV -420.231 0.219 -420.011 -431.544 0.349 -431.196 11.313 -0.129 11.184 0.000 431.544
A scaling factor of 0.9888 was used for the vibrational zero-point energy (VZPE).