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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 | -676.4739144 | -676.6999309 | 0.2260165 | 0.0000000 | 676.6999309 | ||||||
cm-1 | 753.8 | 647.6 | 106.2 | ||||||||
eV | -18407.791 | 0.093 | -18407.698 | -18413.942 | 0.080 | -18413.861 | 6.150 | 0.013 | 6.163 | 0.000 | 18413.942 |