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

PBEPBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0081002     -130.3724363     0.3643361     0.0000000 130.3724363
cm-1   2873.0     2850.0     22.9      
eV -3537.700 0.356 -3537.344 -3547.614 0.353 -3547.261 9.914 0.003 9.917 0.000 3547.614
A scaling factor of 0.9896 was used for the vibrational zero-point energy (VZPE).