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 PH2 (Phosphino radical)

2009091408

B3LYP/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1121108     -342.4813715     0.3692607     0.0000000 342.4813715
cm-1   2695.1     2682.9     12.2      
eV -9309.344 0.334 -9309.010 -9319.392 0.333 -9319.059 10.048 0.002 10.050 0.000 9319.392
A scaling factor of 0.9613 was used for the vibrational zero-point energy (VZPE).