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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

BLYP/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4772598     -15.8935946     0.4163348     0.0000000 15.8935946
cm-1   902.6     2856.5     -1953.9      
eV -421.158 0.112 -421.046 -432.487 0.354 -432.133 11.329 -0.242 11.087 0.000 432.487
A scaling factor of 0.9981 was used for the vibrational zero-point energy (VZPE).