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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 | -15.3951178 | -15.8123617 | 0.4172439 | 0.0000000 | 15.8123617 | ||||||
cm-1 | 1761.9 | 2731.4 | -969.5 | ||||||||
eV | -418.922 | 0.218 | -418.704 | -430.276 | 0.339 | -429.938 | 11.354 | -0.120 | 11.234 | 0.000 | 430.276 |