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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 (methyl amine)

2009091E

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -95.2321709     -95.5414713     0.3093004     0.0000000 95.5414713
cm-1   13157.6     13651.4     -493.8      
eV -2591.399 1.631 -2589.768 -2599.816 1.693 -2598.123 8.416 -0.061 8.355 0.000 2599.816
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).