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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3927439     -15.8082378     0.4154939     0.0000000 15.8082378
cm-1   1760.9     2760.2     -999.3      
eV -418.858 0.218 -418.640 -430.164 0.342 -429.822 11.306 -0.124 11.182 0.000 430.164
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).