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/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9732738     -130.3445399     0.3712661     0.0000000 130.3445399
cm-1   3052.2     3070.8     -18.7      
eV -3536.753 0.378 -3536.374 -3546.855 0.381 -3546.475 10.103 -0.002 10.100 0.000 3546.855
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).