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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

mPW1PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4714698     -15.8931045     0.4216347     0.0000000 15.8931045
cm-1   1828.7     2723.8     -895.1      
eV -421.000 0.227 -420.773 -432.473 0.338 -432.136 11.473 -0.111 11.362 0.000 432.473
A scaling factor of 0.9466 was used for the vibrational zero-point energy (VZPE).