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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 HCNH+ (N-protonated HCN)

2009091E

CCSD(T)=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.1724657     -93.7030474     1.5305816     0.0000000 93.7030474
cm-1   5874.4     5558.7     315.7      
eV -2508.140 0.728 -2507.412 -2549.790 0.689 -2549.100 41.649 0.039 41.688 0.000 2549.790
A scaling factor of 0.9707 was used for the vibrational zero-point energy (VZPE).