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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 HCl (Hydrogen chloride)

2009091E

MP2/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -454.7480219     -455.1497536     0.4017317     0.0000000 455.1497536
cm-1   1197.5     1400.5     -203.0      
eV -12374.323 0.148 -12374.175 -12385.255 0.174 -12385.081 10.932 -0.025 10.907 0.000 12385.255
A scaling factor of 0.8719 was used for the vibrational zero-point energy (VZPE).