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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 | -78.8162495 | -79.1063110 | 0.2900615 | 0.0000000 | 79.1063110 | ||||||
cm-1 | 12753.0 | 12455.3 | 297.7 | ||||||||
eV | -2144.699 | 1.581 | -2143.118 | -2152.592 | 1.544 | -2151.048 | 7.893 | 0.037 | 7.930 | 0.000 | 2152.592 |