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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 | -200.3856630 | -200.6392157 | 0.2535527 | 0.0000000 | 200.6392157 | ||||||
cm-1 | 824.5 | 704.0 | 120.5 | ||||||||
eV | -5452.771 | 0.102 | -5452.669 | -5459.671 | 0.087 | -5459.583 | 6.900 | 0.015 | 6.914 | 0.000 | 5459.671 |