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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 | -558.7932311 | -559.2544964 | 0.4612653 | 0.0000000 | 559.2544964 | ||||||
cm-1 | 415.4 | 365.3 | 50.0 | ||||||||
eV | -15205.537 | 0.051 | -15205.486 | -15218.089 | 0.045 | -15218.043 | 12.552 | 0.006 | 12.558 | 0.000 | 15218.089 |