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

LSDA/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.1436162     -341.5260323     0.3824161     0.0000000 341.5260323
cm-1   2835.4     2814.6     20.8      
eV -9282.990 0.352 -9282.638 -9293.396 0.349 -9293.047 10.406 0.003 10.409 0.000 9293.396
A scaling factor of 0.9813 was used for the vibrational zero-point energy (VZPE).