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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 | -75.7254232 | -76.1525141 | 0.4270908 | 0.0000000 | 76.1525141 | ||||||
cm-1 | 3120.5 | 3238.4 | -117.9 | ||||||||
eV | -2060.594 | 0.387 | -2060.207 | -2072.215 | 0.402 | -2071.814 | 11.622 | -0.015 | 11.607 | 0.000 | 2072.215 |