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

B97D3/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2564187     -94.6163943     0.3599757     0.0000000 94.6163943
cm-1   7748.0     8535.3     -787.3      
eV -2564.848 0.961 -2563.887 -2574.643 1.058 -2573.585 9.795 -0.098 9.698 0.000 2574.643
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).