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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 | -896.9174660 | -897.2577637 | 0.3402976 | 0.0000000 | 897.2577637 | ||||||
cm-1 | 3589.9 | 2964.9 | 625.0 | ||||||||
eV | -24406.365 | 0.445 | -24405.920 | -24415.625 | 0.368 | -24415.258 | 9.260 | 0.077 | 9.337 | 0.000 | 24415.625 |