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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP4=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 -75.3155591     -75.7496340     0.4340749     0.0000000 75.7496340
cm-1   641.3     841.8     -200.6      
eV -2049.441 0.080 -2049.361 -2061.252 0.104 -2061.148 11.812 -0.025 11.787 0.000 2061.252
A scaling factor of 0.9752 was used for the vibrational zero-point energy (VZPE).