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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

mPW1PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4770456     -15.8990586     0.4220130     0.0000000 15.8990586
cm-1   1811.4     2775.5     -964.1      
eV -421.152 0.225 -420.927 -432.635 0.344 -432.291 11.484 -0.120 11.364 0.000 432.635
A scaling factor of 0.954 was used for the vibrational zero-point energy (VZPE).