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 CH+ (Methylidyne cation)

2009091E

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.0814367     -38.4791630     0.3977263     -38.0814337 0.3977293
cm-1   1380.7     1345.8     34.9      
eV -1036.249 0.171 -1036.077 -1047.071 0.167 -1046.904 10.823 0.004 10.827 -1036.249 10.823
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).