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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 CH2NH (Methanimine)

2009091E

MP2=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.3633446     -93.6996997     0.3363551     0.0000000 93.6996997
cm-1   7960.3     8382.3     -422.0      
eV -2540.546 0.987 -2539.559 -2549.698 1.039 -2548.659 9.153 -0.052 9.100 0.000 2549.698
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).