Sorry. I lost your molecule. Please back up and try again.
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for CH3OH+ (Methyl alcohol cation)

2009091E

PBE1PBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -114.5671851     -114.9396362     0.3724511     0.0000000 114.9396362
cm-1   9980.4     10791.2     -810.8      
eV -3117.532 1.237 -3116.294 -3127.667 1.338 -3126.329 10.135 -0.101 10.034 0.000 3127.667
A scaling factor of 0.9598 was used for the vibrational zero-point energy (VZPE).