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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 | -15.4198370 | -15.8475490 | 0.4277120 | 0.0000000 | 15.8475490 | ||||||
cm-1 | 1752.9 | 2719.9 | -967.0 | ||||||||
eV | -419.595 | 0.217 | -419.378 | -431.234 | 0.337 | -430.897 | 11.639 | -0.120 | 11.519 | 0.000 | 431.234 |