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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

MP2/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -11.8790543     -12.2776576     0.3986033     0.0000000 12.2776576
cm-1   5445.2     5558.6     -113.4      
eV -323.246 0.675 -322.570 -334.092 0.689 -333.403 10.847 -0.014 10.832 0.000 334.092
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).