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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for PO2 (Phosphorus dioxide)

2009091E

CISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -487.9236406     -488.2936966     0.3700560     0.0000000 488.2936966
cm-1   1555.1     1454.3     100.9      
eV -13277.077 0.193 -13276.885 -13287.147 0.180 -13286.967 10.070 0.013 10.082 0.000 13287.147
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).