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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 CNH2 (Aminomethylidyne radical)

2009091E

mPW1PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6016856     -93.9152232     0.3135376     0.0000000 93.9152232
cm-1   5381.8     5595.5     -213.7      
eV -2547.031 0.667 -2546.364 -2555.563 0.694 -2554.869 8.532 -0.026 8.505 0.000 2555.563
A scaling factor of 0.9518 was used for the vibrational zero-point energy (VZPE).