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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 (Ethynyl anion)

2009091E

B3LYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.2034890     -76.6264863     0.4229972     0.0000000 76.6264863
cm-1   3095.1     2861.9     233.2      
eV -2073.602 0.384 -2073.219 -2085.113 0.355 -2084.758 11.510 0.029 11.539 0.000 2085.113
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).