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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYPultrafine/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 -75.4944901     -75.8918371     0.3973469     0.0000000 75.8918371
cm-1   646.2     906.3     -260.1      
eV -2054.310 0.080 -2054.229 -2065.122 0.112 -2065.010 10.812 -0.032 10.780 0.000 2065.122
A scaling factor of 0.9704 was used for the vibrational zero-point energy (VZPE).