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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 (acetonitrile anion)

2009091E

MP4/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -131.9341897     -132.3758756     0.4416858     0.0000000 132.3758756
cm-1   8941.7     9507.2     -565.5      
eV -3590.112 1.109 -3589.003 -3602.131 1.179 -3600.952 12.019 -0.070 11.949 0.000 3602.131
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).