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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3695083     -15.7679460     0.3984377     0.0000000 15.7679460
cm-1   1785.4     2741.6     -956.2      
eV -418.226 0.221 -418.004 -429.068 0.340 -428.728 10.842 -0.119 10.723 0.000 429.068
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).