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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 (nitrogen monochloride)

2009091E

ROMP2/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -507.8463473     -508.3013955     0.4550482     0.0000000 508.3013955
cm-1   614.8     446.6     168.2      
eV -13819.202 0.076 -13819.126 -13831.584 0.055 -13831.529 12.382 0.021 12.403 0.000 13831.584
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).