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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3495299     -75.7548223     0.4052924     0.0000000 75.7548223
cm-1   660.0     900.0     -240.0      
eV -2050.365 0.082 -2050.283 -2061.394 0.112 -2061.282 11.029 -0.030 10.999 0.000 2061.394
A scaling factor of 0.9475 was used for the vibrational zero-point energy (VZPE).