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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 | -56.8498544 | -56.9936669 | 0.1438125 | 0.0000000 | 56.9936669 | ||||||
cm-1 | 10503.3 | 8099.7 | 2403.6 | ||||||||
eV | -1546.963 | 1.302 | -1545.661 | -1550.877 | 1.004 | -1549.872 | 3.913 | 0.298 | 4.211 | 0.000 | 1550.877 |