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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 HCOOHH2O (Silicon difluoride)

2009091E

HSEh1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -488.6480190     -489.0412123     0.3931934     0.0000000 489.0412123
cm-1   1103.9     984.3     119.6      
eV -13296.789 0.137 -13296.652 -13307.488 0.122 -13307.366 10.699 0.015 10.714 0.000 13307.488
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).