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

B2PLYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2062749     -94.5671604     0.3608855     0.0000000 94.5671604
cm-1   7635.1     8425.0     -790.0      
eV -2563.483 0.947 -2562.536 -2573.303 1.045 -2572.259 9.820 -0.098 9.722 0.000 2573.303
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).