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

B2PLYP=FULL/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3787454     -75.7934151     0.4146697     0.0000000 75.7934151
cm-1   635.2     911.1     -275.9      
eV -2051.160 0.079 -2051.081 -2062.444 0.113 -2062.331 11.284 -0.034 11.250 0.000 2062.444
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).