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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 C2- (carbon diatomic anion)

2009091E

MP4/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.8130360     -75.2502861     0.4372501     0.0000000 75.2502861
cm-1   553.6     852.6     -299.0      
eV -2035.766 0.069 -2035.698 -2047.664 0.106 -2047.559 11.898 -0.037 11.861 0.000 2047.664
A scaling factor of 0.9698 was used for the vibrational zero-point energy (VZPE).