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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 | -514.2276698 | -514.6217426 | 0.3940728 | 0.0000000 | 514.6217426 | ||||||
cm-1 | 548.7 | 413.2 | 135.5 | ||||||||
eV | -13992.847 | 0.068 | -13992.778 | -14003.570 | 0.051 | -14003.519 | 10.723 | 0.017 | 10.740 | 0.000 | 14003.570 |