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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

M06-2X/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 -75.4732644     -75.8590217     0.3857573     0.0000000 75.8590217
cm-1   697.7     954.0     -256.3      
eV -2053.732 0.087 -2053.645 -2064.229 0.118 -2064.111 10.497 -0.032 10.465 0.000 2064.229
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).