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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 (hydrogen isocyanide)

2009091E

HF/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.5066835     -92.9006347     0.3939512     0.0000000 92.9006347
cm-1   3333.0     3366.0     -32.9      
eV -2517.235 0.413 -2516.822 -2527.955 0.417 -2527.538 10.720 -0.004 10.716 0.000 2527.955
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).