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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD=FULL/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1370169     -94.4990330     0.3620161     0.0000000 94.4990330
cm-1   8101.4     8888.5     -787.1      
eV -2561.599 1.004 -2560.594 -2571.449 1.102 -2570.347 9.851 -0.098 9.753 0.000 2571.449
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).