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 HCP+ (Phosphaethyne cation)

2009091E

mPW1PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -379.5981385     -379.9840799     0.3859414     0.0000000 379.9840799
cm-1   2826.2     3003.5     -177.3      
eV -10329.391 0.350 -10329.040 -10339.893 0.372 -10339.520 10.502 -0.022 10.480 0.000 10339.893
A scaling factor of 0.9547 was used for the vibrational zero-point energy (VZPE).