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

CCD/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0888200     -94.4560657     0.3672457     0.0000000 94.4560657
cm-1   8269.1     8896.0     -626.9      
eV -2560.287 1.025 -2559.262 -2570.280 1.103 -2569.177 9.993 -0.078 9.916 0.000 2570.280
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).