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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 | -896.8585730 | -897.2441613 | 0.3855883 | 0.0000000 | 897.2441613 | ||||||
cm-1 | 3634.9 | 3017.6 | 617.3 | ||||||||
eV | -24404.763 | 0.451 | -24404.312 | -24415.255 | 0.374 | -24414.881 | 10.492 | 0.077 | 10.569 | 0.000 | 24415.255 |