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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 | -15.4926632 | -15.9192511 | 0.4265879 | 0.0000000 | 15.9192511 | ||||||
cm-1 | 1737.5 | 2830.7 | -1093.2 | ||||||||
eV | -421.577 | 0.215 | -421.361 | -433.185 | 0.351 | -432.834 | 11.608 | -0.136 | 11.473 | 0.000 | 433.185 |