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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 | -94.1722763 | -94.5263012 | 0.3540249 | 0.0000000 | 94.5263012 | ||||||
cm-1 | 7661.6 | 8438.2 | -776.7 | ||||||||
eV | -2562.558 | 0.950 | -2561.608 | -2572.191 | 1.046 | -2571.145 | 9.634 | -0.096 | 9.537 | 0.000 | 2572.191 |