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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 | -94.1265468 | -94.4945812 | 0.3680344 | 0.0000000 | 94.4945812 | ||||||
cm-1 | 8296.5 | 8945.3 | -648.7 | ||||||||
eV | -2561.314 | 1.029 | -2560.285 | -2571.328 | 1.109 | -2570.219 | 10.015 | -0.080 | 9.934 | 0.000 | 2571.328 |