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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 (Carbon monoxide)

2009091E

MP2=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -111.8041753     -112.3082062     0.5040309     0.0000000 112.3082062
cm-1   1274.9     927.3     347.6      
eV -3042.346 0.158 -3042.188 -3056.062 0.115 -3055.947 13.715 0.043 13.758 0.000 3056.062
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).