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/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9021561     -130.2655308     0.3633747     0.0000000 130.2655308
cm-1   2887.1     2887.7     -0.5      
eV -3534.817 0.358 -3534.459 -3544.705 0.358 -3544.347 9.888 -0.000 9.888 0.000 3544.705
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).