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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP4/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 -75.3123625     -75.7459143     0.4335518     0.0000000 75.7459143
cm-1   640.5     841.4     -200.9      
eV -2049.354 0.079 -2049.274 -2061.151 0.104 -2061.047 11.798 -0.025 11.773 0.000 2061.151
A scaling factor of 0.9769 was used for the vibrational zero-point energy (VZPE).