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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULL/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.9521818     -93.2499248     0.2977429     0.0000000 93.2499248
cm-1   8357.8     9290.0     -932.2      
eV -2529.358 1.036 -2528.321 -2537.459 1.152 -2536.308 8.102 -0.116 7.986 0.000 2537.459
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).