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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 | -200.2357780 | -200.4937146 | 0.2579366 | 0.0000000 | 200.4937146 | ||||||
cm-1 | 809.8 | 695.8 | 114.0 | ||||||||
eV | -5448.693 | 0.100 | -5448.592 | -5455.711 | 0.086 | -5455.625 | 7.019 | 0.014 | 7.033 | 0.000 | 5455.711 |