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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4914940     -15.9118829     0.4203888     0.0000000 15.9118829
cm-1   1874.6     2707.2     -832.6      
eV -421.545 0.232 -421.313 -432.984 0.336 -432.649 11.439 -0.103 11.336 0.000 432.984
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).