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2009091408

HF/aug-cc-pVTZ

Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.5449310     -5144.9159399     0.3710089     -5144.5401348 0.3758051
cm-1   192.3     162.2     30.1
eV -139990.187 0.024 -139990.163 -140000.283 0.020 -140000.262 10.096 0.004 10.099 -139990.056 10.226
A scaling factor of 0.9104 was used for the vibrational zero-point energy (VZPE).