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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 H2Se+ (Hydrogen selenide cation)

2009091E

HF/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2400.6499172     -2400.9712993     0.3213822     -2400.6497794 0.3215199
cm-1   2829.7     2883.4     -53.6      
eV -65325.006 0.351 -65324.656 -65333.752 0.357 -65333.394 8.745 -0.007 8.739 -65325.003 8.749
A scaling factor of 0.908 was used for the vibrational zero-point energy (VZPE).