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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 SiH3 (Silyl radical)

2009091E

QCISD/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -290.4905535     -290.7853051     0.2947516     0.0000000 290.7853051
cm-1   4711.3     4519.7     191.5      
eV -7904.650 0.584 -7904.066 -7912.671 0.560 -7912.110 8.021 0.024 8.044 0.000 7912.671
A scaling factor of 0.9624 was used for the vibrational zero-point energy (VZPE).