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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 ClF+ (clorine monofluoride cation)

2009091E

B2PLYP=FULLultrafine/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -559.1621348     -559.6336128     0.4714780     0.0000000 559.6336128
cm-1   475.0     355.2     119.8      
eV -15215.575 0.059 -15215.517 -15228.405 0.044 -15228.361 12.830 0.015 12.844 0.000 15228.405
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).