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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 | -15.3744820 | -15.7706477 | 0.3961657 | 0.0000000 | 15.7706477 | ||||||
cm-1 | 1716.8 | 2662.7 | -945.9 | ||||||||
eV | -418.361 | 0.213 | -418.148 | -429.141 | 0.330 | -428.811 | 10.780 | -0.117 | 10.663 | 0.000 | 429.141 |