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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 | -54.6216575 | -55.1195641 | 0.4979066 | 0.0000000 | 55.1195641 | ||||||
cm-1 | 1492.5 | 1618.3 | -125.7 | ||||||||
eV | -1486.331 | 0.185 | -1486.146 | -1499.880 | 0.201 | -1499.679 | 13.549 | -0.016 | 13.533 | 0.000 | 1499.880 |