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 C2H2 (Acetylene)

2009091E

MP2/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.5717287     -76.9780318     0.4063031     0.0000000 76.9780318
cm-1   5382.5     5549.7     -167.2      
eV -2083.623 0.667 -2082.955 -2094.679 0.688 -2093.991 11.056 -0.021 11.035 0.000 2094.679
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).