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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 (Sodium diatomic)

2009091E

QCISD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -323.5549081     -323.7246966     0.1697885     0.0000000 323.7246966
cm-1   53.6     67.0     -13.3      
eV -8804.377 0.007 -8804.370 -8808.997 0.008 -8808.989 4.620 -0.002 4.619 0.000 8808.997
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).