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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0175503     -94.3688715     0.3513211     0.0000000 94.3688715
cm-1   8080.1     8821.5     -741.4      
eV -2558.348 1.002 -2557.346 -2567.908 1.094 -2566.814 9.560 -0.092 9.468 0.000 2567.908
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).