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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3780614     -75.7926741     0.4146126     0.0000000 75.7926741
cm-1   635.2     911.0     -275.7      
eV -2051.141 0.079 -2051.063 -2062.424 0.113 -2062.311 11.282 -0.034 11.248 0.000 2062.424
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).