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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CID/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2833760     -75.6508002     0.3674242     0.0000000 75.6508002
cm-1   663.9     904.5     -240.5      
eV -2048.565 0.082 -2048.483 -2058.563 0.112 -2058.451 9.998 -0.030 9.968 0.000 2058.563
A scaling factor of 0.9237 was used for the vibrational zero-point energy (VZPE).