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

B2PLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.0303166     -342.3907373     0.3604207     0.0000000 342.3907373
cm-1   2869.4     2857.3     12.1      
eV -9307.118 0.356 -9306.762 -9316.926 0.354 -9316.572 9.808 0.001 9.809 0.000 9316.926
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).