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

mPW1PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1517294     -342.5196895     0.3679601     0.0000000 342.5196895
cm-1   2860.5     2822.7     37.8      
eV -9310.422 0.355 -9310.067 -9320.435 0.350 -9320.085 10.013 0.005 10.017 0.000 9320.435
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).