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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 CO (Carbon monoxide)

2009091E

B1B95/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -112.8038899     -113.3185369     0.5146471     0.0000000 113.3185369
cm-1   1115.0     1073.4     41.6      
eV -3069.550 0.138 -3069.412 -3083.554 0.133 -3083.421 14.004 0.005 14.009 0.000 3083.554
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).