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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 | -170.4357362 | -170.8257851 | 0.3900489 | 0.0000000 | 170.8257851 | ||||||
cm-1 | 10290.9 | 10750.8 | -459.9 | ||||||||
eV | -4637.792 | 1.276 | -4636.516 | -4648.406 | 1.333 | -4647.073 | 10.614 | -0.057 | 10.557 | 0.000 | 4648.406 |