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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 CHNCH2 (2H-Azirine)

2009091E

CCD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -131.9176980     -132.2731764     0.3554784     0.0000000 132.2731764
cm-1   9405.9     9539.9     -134.0      
eV -3589.663 1.166 -3588.497 -3599.336 1.183 -3598.153 9.673 -0.017 9.656 0.000 3599.336
A scaling factor of 0.9465 was used for the vibrational zero-point energy (VZPE).