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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 | -198.9312869 | -199.4994384 | 0.5681515 | 0.0000000 | 199.4994384 | ||||||
cm-1 | 538.2 | 509.6 | 28.6 | ||||||||
eV | -5413.196 | 0.067 | -5413.129 | -5428.656 | 0.063 | -5428.593 | 15.460 | 0.004 | 15.464 | 0.000 | 5428.656 |