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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for N3- (azide anion)

2009091E

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -163.3361940     -163.7493889     0.4131949     0.0000000 163.7493889
cm-1   2147.8     3191.3     -1043.6      
eV -4444.604 0.266 -4444.338 -4455.847 0.396 -4455.452 11.244 -0.129 11.114 0.000 4455.847
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).