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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4023167     -15.8271478     0.4248311     0.0000000 15.8271478
cm-1   1536.9     2783.7     -1246.8      
eV -419.118 0.191 -418.928 -430.679 0.345 -430.333 11.560 -0.155 11.406 0.000 430.679
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).