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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 CH3OH (Methyl alcohol)

2009091E

LSDA/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -114.7802631     -115.1834788     0.4032157     0.0000000 115.1834788
cm-1   9849.3     10780.4     -931.1      
eV -3123.330 1.221 -3122.109 -3134.302 1.337 -3132.965 10.972 -0.115 10.857 0.000 3134.302
A scaling factor of 0.9891 was used for the vibrational zero-point energy (VZPE).