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

CCSD(T)=FULL/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9703940     -130.3423995     0.3720055     0.0000000 130.3423995
cm-1   3040.5     3063.0     -22.5      
eV -3536.674 0.377 -3536.297 -3546.797 0.380 -3546.417 10.123 -0.003 10.120 0.000 3546.797
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).