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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 C2H2+ (acetylene cation)

2009091E

B1B95/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.8860940     -77.2956536     0.4095596     0.0000000 77.2956536
cm-1   5342.8     5605.7     -262.8      
eV -2092.177 0.662 -2091.515 -2103.322 0.695 -2102.627 11.145 -0.033 11.112 0.000 2103.322
A scaling factor of 0.9579 was used for the vibrational zero-point energy (VZPE).