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 CH2NH (Methanimine)

2009091408

BLYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2451101     -94.6034836     0.3583735     0.0000000 94.6034836
cm-1   7636.0     8431.2     -795.2      
eV -2564.540 0.947 -2563.593 -2574.292 1.045 -2573.246 9.752 -0.099 9.653 0.000 2574.292
A scaling factor of 0.9947 was used for the vibrational zero-point energy (VZPE).