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

B3LYPultrafine/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1011163     -130.4799913     0.3788750     0.0000000 130.4799913
cm-1   2879.0     2950.7     -71.7      
eV -3540.231 0.357 -3539.874 -3550.541 0.366 -3550.175 10.310 -0.009 10.301 0.000 3550.541
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).