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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 | -75.6646711 | -76.0666760 | 0.4020049 | 0.0000000 | 76.0666760 | ||||||
cm-1 | 4019.1 | 4590.4 | -571.3 | ||||||||
eV | -2058.940 | 0.498 | -2058.442 | -2069.880 | 0.569 | -2069.310 | 10.939 | -0.071 | 10.868 | 0.000 | 2069.880 |