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

QCISD(TQ)=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3215807     -75.7373457     0.4157650     0.0000000 75.7373457
cm-1   659.0     914.5     -255.5      
eV -2049.604 0.082 -2049.523 -2060.918 0.113 -2060.805 11.314 -0.032 11.282 0.000 2060.918
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).