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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for Na2+ (borane ammonia)

2009091E

LSDA/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -323.1403626     -323.3456440     0.2052814     0.0000000 323.3456440
cm-1   55.0     81.4     -26.5      
eV -8793.096 0.007 -8793.090 -8798.682 0.010 -8798.672 5.586 -0.003 5.583 0.000 8798.682
A scaling factor of 0.9891 was used for the vibrational zero-point energy (VZPE).