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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

CCSD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -488.3169122     -488.7084631     0.3915509     0.0000000 488.7084631
cm-1   1134.3     1003.3     131.0      
eV -13287.779 0.141 -13287.638 -13298.434 0.124 -13298.309 10.655 0.016 10.671 0.000 13298.434
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).