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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 (sodium hydride cation)

2009091E

TPSSh/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -162.5816339     -162.8432879     0.2616539     0.0000000 162.8432879
cm-1   133.1     564.5     -431.4      
eV -4424.071 0.016 -4424.055 -4431.191 0.070 -4431.121 7.120 -0.053 7.066 0.000 4431.191
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).