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 HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0597061     -130.4258521     0.3661460     0.0000000 130.4258521
cm-1   2853.5     2897.1     -43.6      
eV -3539.105 0.354 -3538.751 -3549.068 0.359 -3548.709 9.963 -0.005 9.958 0.000 3549.068
A scaling factor of 0.9542 was used for the vibrational zero-point energy (VZPE).