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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

TPSSh/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4975476     -15.9160585     0.4185109     0.0000000 15.9160585
cm-1   1777.8     2779.0     -1001.2      
eV -421.710 0.220 -421.489 -433.098 0.345 -432.753 11.388 -0.124 11.264 0.000 433.098
A scaling factor of 0.9724 was used for the vibrational zero-point energy (VZPE).