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

TPSSh/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.9098691     -77.3153265     0.4054574     0.0000000 77.3153265
cm-1   5514.3     5746.9     -232.6      
eV -2092.824 0.684 -2092.140 -2103.857 0.713 -2103.145 11.033 -0.029 11.004 0.000 2103.857
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).