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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 (methyleneazane)

2009091E

CCSD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.4570415     -93.6954896     0.2384481     -93.3822138 0.3132758
cm-1   5812.6     5506.4     306.2      
eV -2543.095 0.721 -2542.375 -2549.584 0.683 -2548.901 6.489 0.038 6.526 -2541.059 8.525
Hartrees -93.4570415     -93.6954896     0.2384481     -93.3942824 0.3012072
cm-1   5812.6     5506.4     306.2      
eV -2543.095 0.721 -2542.375 -2549.584 0.683 -2548.901 6.489 0.038 6.526 -2541.388 8.196
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).