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

HSEh1PBE/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9954143     -130.3659392     0.3705249     0.0000000 130.3659392
cm-1   3011.7     3097.6     -85.9      
eV -3537.355 0.373 -3536.982 -3547.438 0.384 -3547.054 10.082 -0.011 10.072 0.000 3547.438
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).