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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B1B95/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4695775     -15.8856056     0.4160281     0.0000000 15.8856056
cm-1   1705.2     2757.0     -1051.8      
eV -420.949 0.211 -420.737 -432.269 0.342 -431.927 11.321 -0.130 11.190 0.000 432.269
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).