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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0597029     -94.4175145     0.3578116     0.0000000 94.4175145
cm-1   7726.5     8461.7     -735.2      
eV -2559.495 0.958 -2558.537 -2569.231 1.049 -2568.182 9.737 -0.091 9.645 0.000 2569.231
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).