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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

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -131.9235750     -132.3567319     0.4331569     0.0000000 132.3567319
cm-1   8568.7     9531.8     -963.1      
eV -3589.823 1.062 -3588.761 -3601.610 1.182 -3600.428 11.787 -0.119 11.667 0.000 3601.610
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).