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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3855427     -15.7992860     0.4137433     0.0000000 15.7992860
cm-1   1517.6     2688.0     -1170.4      
eV -418.662 0.188 -418.474 -429.920 0.333 -429.587 11.259 -0.145 11.113 0.000 429.920
A scaling factor of 0.9636 was used for the vibrational zero-point energy (VZPE).