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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

B1B95/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.8984352     -77.3087391     0.4103039     0.0000000 77.3087391
cm-1   5501.2     5738.0     -236.8      
eV -2092.513 0.682 -2091.831 -2103.678 0.711 -2102.966 11.165 -0.029 11.136 0.000 2103.678
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).