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 ClF+ (clorine monofluoride cation)

2009091E

QCISD/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 -558.7755464     -559.2358620     0.4603156     0.0000000 559.2358620
cm-1   407.9     377.0     30.9      
eV -15205.056 0.051 -15205.005 -15217.582 0.047 -15217.535 12.526 0.004 12.530 0.000 15217.582
A scaling factor of 0.9687 was used for the vibrational zero-point energy (VZPE).