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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -129.8547819 | -130.2178060 | 0.3630241 | 0.0000000 | 130.2178060 | ||||||
cm-1 | 2867.3 | 2949.3 | -82.1 | ||||||||
eV | -3533.528 | 0.355 | -3533.173 | -3543.407 | 0.366 | -3543.041 | 9.878 | -0.010 | 9.868 | 0.000 | 3543.407 |