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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 | -5140.0389818 | -5140.4221462 | 0.3831644 | 0.0000000 | 5140.4221462 | ||||||
cm-1 | 180.1 | 162.7 | 17.4 | ||||||||
eV | -139867.574 | 0.022 | -139867.551 | -139878.000 | 0.020 | -139877.980 | 10.426 | 0.002 | 10.429 | 0.000 | 139878.000 |