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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 | -795.1872969 | -795.5340948 | 0.3467978 | 0.0000000 | 795.5340948 | ||||||
cm-1 | 3896.5 | 3828.1 | 68.4 | ||||||||
eV | -21638.147 | 0.483 | -21637.664 | -21647.584 | 0.475 | -21647.109 | 9.437 | 0.008 | 9.445 | 0.000 | 21647.584 |