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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 AsH3+ (Arsine cation)

2009091E

B97D3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2236.3119472     -2236.6682791     0.3563318     0.0000000 2236.6682791
cm-1   4755.8     4739.8     16.0      
eV -60853.143 0.590 -60852.553 -60862.839 0.588 -60862.251 9.696 0.002 9.698 0.000 60862.839
A scaling factor of 0.9828 was used for the vibrational zero-point energy (VZPE).