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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 (oxygen diatomic anion)

2009091E

M06-2X/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -149.7986279     -150.2581368     0.4595089     0.0000000 150.2581368
cm-1   1050.0     846.5     203.5      
eV -4076.228 0.130 -4076.098 -4088.732 0.105 -4088.627 12.504 0.025 12.529 0.000 4088.732
A scaling factor of 0.947 was used for the vibrational zero-point energy (VZPE).