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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3838463     -15.7989420     0.4150957     0.0000000 15.7989420
cm-1   1635.7     2691.0     -1055.3      
eV -418.616 0.203 -418.413 -429.911 0.334 -429.577 11.295 -0.131 11.164 0.000 429.911
A scaling factor of 0.9595 was used for the vibrational zero-point energy (VZPE).