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 C2 (Carbon diatomic)

2009091408

MP3/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2923023     -75.6654214     0.3731191     0.0000000 75.6654214
cm-1   655.2     920.1     -264.9      
eV -2048.808 0.081 -2048.727 -2058.961 0.114 -2058.847 10.153 -0.033 10.120 0.000 2058.961
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).