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

MP2=FULL/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -127.8828509     -128.2003824     0.3175316     0.0000000 128.2003824
cm-1   2404.6     2690.2     -285.6      
eV -3479.869 0.298 -3479.571 -3488.510 0.334 -3488.176 8.640 -0.035 8.605 0.000 3488.510
A scaling factor of 0.8889 was used for the vibrational zero-point energy (VZPE).