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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HSEh1PBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4581030     -15.8773461     0.4192431     0.0000000 15.8773461
cm-1   1835.0     2744.2     -909.3      
eV -420.636 0.228 -420.409 -432.045 0.340 -431.704 11.408 -0.113 11.295 0.000 432.045
A scaling factor of 0.9618 was used for the vibrational zero-point energy (VZPE).