Sorry. I lost your molecule. Please back up and try again.
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for HS (Mercapto radical)

2009091E

MP2=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -397.8522810     -398.2199145     0.3676334     0.0000000 398.2199145
cm-1   1264.5     1333.3     -68.8      
eV -10826.111 0.157 -10825.954 -10836.115 0.165 -10835.950 10.004 -0.009 9.995 0.000 10836.115
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).