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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5082596     -75.9093423     0.4010827     0.0000000 75.9093423
cm-1   642.7     904.1     -261.4      
eV -2054.684 0.080 -2054.605 -2065.598 0.112 -2065.486 10.914 -0.032 10.882 0.000 2065.598
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).